GENERAL INFO

Title: BenzoicAcid
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486402
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C7H6O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -420.559374339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6001 -1.7825 0.0000 2.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0987 -49.6139 -53.7151 -6.0810 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -420.559374339 Eh
Zero-point correction 0.115736 Eh
Thermal correction to Energy 0.122820 Eh
Thermal correction to Enthalpy 0.123765 Eh
Thermal correction to Gibbs Free Energy 0.083638 Eh
Sum of electronic and zero-point Energies -420.443639 Eh
Sum of electronic and thermal Energies -420.436554 Eh
Sum of electronic and thermal Enthalpies -420.435610 Eh
Sum of electronic and thermal Free Energies -420.475736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6001 -1.7825 0.0000 2.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0987 -49.6139 -53.7151 -6.0810 0.0000 -0.0002

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