GENERAL INFO

Title: Benzoate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486380
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C7H5O2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -420.067288175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5411 0.0000 0.0009 10.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4892 -57.7933 -55.1106 -0.0000 -0.0015 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -420.067288175 Eh
Zero-point correction 0.102605 Eh
Thermal correction to Energy 0.109537 Eh
Thermal correction to Enthalpy 0.110481 Eh
Thermal correction to Gibbs Free Energy 0.070243 Eh
Sum of electronic and zero-point Energies -419.964683 Eh
Sum of electronic and thermal Energies -419.957751 Eh
Sum of electronic and thermal Enthalpies -419.956807 Eh
Sum of electronic and thermal Free Energies -419.997045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5411 -0.0000 0.0009 10.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4892 -57.7933 -55.1106 0.0000 -0.0015 -0.0026

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