GENERAL INFO

Title: /0_sm 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500867
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): wB97xd
Temperature 413.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -308.071283597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4824 -0.8350 0.0002 0.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2494 -37.4043 -50.6929 2.4656 0.0032 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -308.071283597 Eh
Zero-point correction 0.110809 Eh
Thermal correction to Energy 0.122473 Eh
Thermal correction to Enthalpy 0.123781 Eh
Thermal correction to Gibbs Free Energy 0.065045 Eh
Sum of electronic and zero-point Energies -307.960474 Eh
Sum of electronic and thermal Energies -307.948811 Eh
Sum of electronic and thermal Enthalpies -307.947502 Eh
Sum of electronic and thermal Free Energies -308.006239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4824 -0.8350 0.0002 0.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2494 -37.4043 -50.6929 2.4656 0.0032 -0.0058

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