GENERAL INFO

Title: 000128844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67503
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: -458.297604978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2962 2.7009 0.0000 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0461 -54.8400 -61.8994 4.1014 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -458.297604906 Eh
Zero-point correction 0.118154 Eh
Thermal correction to Energy 0.125560 Eh
Thermal correction to Enthalpy 0.126504 Eh
Thermal correction to Gibbs Free Energy 0.086381 Eh
Sum of electronic and zero-point Energies -458.179451 Eh
Sum of electronic and thermal Energies -458.172045 Eh
Sum of electronic and thermal Enthalpies -458.171100 Eh
Sum of electronic and thermal Free Energies -458.211224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2972 2.7008 0.0000 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0745 -54.7710 -61.8994 3.9584 0.0000 0.0003

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