GENERAL INFO

Title: 000151690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 2
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: -382.184091631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4207 -4.6911 0.0008 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4205 -48.8140 -47.8016 -3.6718 0.0007 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -382.184089982 Eh
Zero-point correction 0.103920 Eh
Thermal correction to Energy 0.111386 Eh
Thermal correction to Enthalpy 0.112330 Eh
Thermal correction to Gibbs Free Energy 0.072097 Eh
Sum of electronic and zero-point Energies -382.080170 Eh
Sum of electronic and thermal Energies -382.072704 Eh
Sum of electronic and thermal Enthalpies -382.071760 Eh
Sum of electronic and thermal Free Energies -382.111993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2146 -4.7487 -0.0008 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0307 -49.4388 -47.8016 3.2127 0.0006 -0.0015

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