GENERAL INFO

Title: /ACET/OPTFREQ BENZENE
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1004
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 6 H 6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -232.268047959 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
-32.0226 -32.0235 -39.0901 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.268047959 Eh
Zero-point correction 0.100289 Eh
Thermal correction to Energy 0.104684 Eh
Thermal correction to Enthalpy 0.105629 Eh
Thermal correction to Gibbs Free Energy 0.072818 Eh
Sum of electronic and zero-point Energies -232.167759 Eh
Sum of electronic and thermal Energies -232.163364 Eh
Sum of electronic and thermal Enthalpies -232.162419 Eh
Sum of electronic and thermal Free Energies -232.195230 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
-32.0280 -32.0302 -39.0746 0.0001 0.0000 0.0000

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