GENERAL INFO

Title: /Gaussian_output_files/test_set_A-L/Opt B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499609
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C3H6
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -117.774701017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5127 -20.5129 -18.2740 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -117.774701017 Eh
Zero-point correction 0.081530 Eh
Thermal correction to Energy 0.084889 Eh
Thermal correction to Enthalpy 0.085833 Eh
Thermal correction to Gibbs Free Energy 0.057246 Eh
Sum of electronic and zero-point Energies -117.693171 Eh
Sum of electronic and thermal Energies -117.689812 Eh
Sum of electronic and thermal Enthalpies -117.688868 Eh
Sum of electronic and thermal Free Energies -117.717455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5127 -20.5129 -18.2740 -0.0000 -0.0000 0.0000

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