GENERAL INFO

Title: 000141125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -307.025503571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0448 0.5213 0.0010 4.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8298 -33.8991 -42.4604 -0.3969 -0.0041 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -307.025504854 Eh
Zero-point correction 0.100983 Eh
Thermal correction to Energy 0.106921 Eh
Thermal correction to Enthalpy 0.107865 Eh
Thermal correction to Gibbs Free Energy 0.070890 Eh
Sum of electronic and zero-point Energies -306.924522 Eh
Sum of electronic and thermal Energies -306.918584 Eh
Sum of electronic and thermal Enthalpies -306.917640 Eh
Sum of electronic and thermal Free Energies -306.954615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0391 -0.5636 0.0010 4.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7287 -33.9381 -42.4605 -0.6409 0.0042 -0.0003

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