GENERAL INFO

Title: /Gaussian_output_files/test_set_A-L/Opt H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499645
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C5H6
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -193.807035586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3723 -27.3779 -36.3901 -0.0001 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -193.807035586 Eh
Zero-point correction 0.093931 Eh
Thermal correction to Energy 0.097848 Eh
Thermal correction to Enthalpy 0.098792 Eh
Thermal correction to Gibbs Free Energy 0.067658 Eh
Sum of electronic and zero-point Energies -193.713105 Eh
Sum of electronic and thermal Energies -193.709187 Eh
Sum of electronic and thermal Enthalpies -193.708243 Eh
Sum of electronic and thermal Free Energies -193.739377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3723 -27.3779 -36.3901 -0.0001 -0.0001 -0.0005

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