User`s guide

3. Running Jobs

Entry Choices

Job Name arbitrary name describing the calculation

Molecular Energy

Geometry Optimization

Vibrational Frequencies

Optimize + Vib Freq

UV-Vis Spectrum

NMR

Coordinate Scan

Bond Orders

Molecular Orbitals

Transition State Optimization

Saddle Calculation

IRC Calculation (Forward)

IRC Calculation (Reverse)

G2 High Accuracy Calculation

Calculation

Other

Hartree-Fock

B3LYP

Moller Plesset 2

Moller Plesset 4

AM1

PM3

UFF Mechanics

Theory

Other

Minimal: STO-3G

Basic: 3-21G

Routine: 6-31G(d)

Accurate: 6-311+G(d,p)

Basis Set

Other

Charge ..., -2, -1, 0, 1, 2, ...

Multiplicity Singlet, ..., Sextet

Preview Input File view and optionally edit input file

Configure Gaussian Job Options Choices