GENERAL INFO

Title: 000114596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90094
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: -307.000118114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9313 1.8108 0.0002 3.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3611 -37.5759 -45.7917 5.3152 0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -307.000117901 Eh
Zero-point correction 0.100688 Eh
Thermal correction to Energy 0.106833 Eh
Thermal correction to Enthalpy 0.107777 Eh
Thermal correction to Gibbs Free Energy 0.070868 Eh
Sum of electronic and zero-point Energies -306.899430 Eh
Sum of electronic and thermal Energies -306.893285 Eh
Sum of electronic and thermal Enthalpies -306.892341 Eh
Sum of electronic and thermal Free Energies -306.929250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9614 1.7611 0.0002 3.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7845 -37.7734 -45.7917 4.9269 0.0007 0.0003

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