Gaussian's output
Gaussian's output analysis
G09 Input deck.
%chk=your_file.chk ! set path to save your checkpoint file.%mem=1GB ! Total memory usage%nprocs=1 ! Core#P HF/STO-3G scf=tight pop=regular ! Calculation set upHF/STO-3G//HF/STO-3G sp formaldehyde ! comment0 1 ! charge & multiplicityC1 ! atom coordinate for whole molecule in z-formatO2 1 r2H3 1 r3 2 a3H4 1 r3 2 a3 3 180.0r2=1.21672286r3=1.10137241a3=122.73666566Optimized structure in each step of calculation.
Optimization completed.
The deck below is example of truncated gaussian output that provides you the optimized parameters that respect to your optimized molecule. The R, A, and D variables in each line are bond distance, atom angle, dihedral parameters, respectively,
-- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ------------------------------------------------------! R1 R(2,1) 1.1843 -DE/DX = ! R2 R(3,1) 1.0915 -DE/DX = ! R3 R(4,1) 1.0915 -DE/DX = ! A1 A(2,1,3) 122.1304 -DE/DX = ! A2 A(2,1,4) 122.1304 -DE/DX = ! A3 A(3,1,4) 115.7391 -DE/DX = ! D1 D(2,4,1,3) 180. -DE/DX = ------------------------------------------------------ Molecular Orbital
There are only four virtual orbitals and only those are printed. The orbital coefficients are given with respect to the molecule in its "Standard orientation" given at the beginning of the output file. The system is oriented such that the principal axis of the systems runs along the z-axis and that all atoms of the system are located in the yz-plane:
Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.533912 2 8 0 0.000000 0.000000 0.682811 3 1 0 0.000000 0.926436 -1.129510 4 1 0 0.000000 -0.926436 -1.129510 ---------------------------------------------------------------------Lowest energy
Look back in the output file about 25 - 30 lines before the "optimization completed" phrase. You should see the SCF energy of the optimized structure.
SCF Done: E(RHF) = -113.866331170 A.U. after 12 cycles
Tips: you could use 'grep' command in Linux to search and print you out with entire optimized energies.
Enthalpy energy
Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Zero-point correction= .029201 (Hartree/Particle) Thermal correction to Energy= .032054 Thermal correction to Enthalpy= .032999 Thermal correction to Gibbs Free Energy= .008244 Sum of electronic and zero-point Energies= -113.837130 Sum of electronic and thermal Energies= -113.834277 Sum of electronic and thermal Enthalpies= -113.833333 Sum of electronic and thermal Free Energies= -113.858087