GENERAL INFO

Title: 000019399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12889
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: -382.179953841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1354 -3.0694 0.0005 5.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2651 -43.9744 -47.7574 -5.7176 0.0013 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -382.179952723 Eh
Zero-point correction 0.104359 Eh
Thermal correction to Energy 0.111649 Eh
Thermal correction to Enthalpy 0.112593 Eh
Thermal correction to Gibbs Free Energy 0.072781 Eh
Sum of electronic and zero-point Energies -382.075594 Eh
Sum of electronic and thermal Energies -382.068304 Eh
Sum of electronic and thermal Enthalpies -382.067360 Eh
Sum of electronic and thermal Free Energies -382.107172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1670 3.0158 -0.0005 5.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1564 -43.9205 -47.7574 5.9525 -0.0013 0.0010

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