GENERAL INFO

Title: 000023556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -458.308121795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3796 1.3614 0.0001 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4929 -59.3454 -58.6662 7.3335 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -458.308123683 Eh
Zero-point correction 0.118472 Eh
Thermal correction to Energy 0.125846 Eh
Thermal correction to Enthalpy 0.126790 Eh
Thermal correction to Gibbs Free Energy 0.086400 Eh
Sum of electronic and zero-point Energies -458.189652 Eh
Sum of electronic and thermal Energies -458.182278 Eh
Sum of electronic and thermal Enthalpies -458.181334 Eh
Sum of electronic and thermal Free Energies -458.221723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3717 -1.3753 0.0001 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1647 -59.4611 -58.6663 7.2490 -0.0002 0.0001

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