GENERAL INFO

Title: 000138558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72006
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: -307.025896384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2551 0.0001 0.0059 5.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4124 -35.3202 -42.5393 -0.0002 -0.0176 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -307.025896382 Eh
Zero-point correction 0.101272 Eh
Thermal correction to Energy 0.107056 Eh
Thermal correction to Enthalpy 0.108000 Eh
Thermal correction to Gibbs Free Energy 0.071764 Eh
Sum of electronic and zero-point Energies -306.924624 Eh
Sum of electronic and thermal Energies -306.918840 Eh
Sum of electronic and thermal Enthalpies -306.917896 Eh
Sum of electronic and thermal Free Energies -306.954132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2551 0.0000 0.0059 5.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6858 -35.3202 -42.5393 0.0000 0.0187 0.0001

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