GENERAL INFO

Title: 000007196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 4
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: -608.598932096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5187 -0.9776 -0.0008 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5226 -67.3703 -69.2104 5.0615 -0.0014 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -608.598931394 Eh
Zero-point correction 0.126227 Eh
Thermal correction to Energy 0.135163 Eh
Thermal correction to Enthalpy 0.136107 Eh
Thermal correction to Gibbs Free Energy 0.091506 Eh
Sum of electronic and zero-point Energies -608.472704 Eh
Sum of electronic and thermal Energies -608.463769 Eh
Sum of electronic and thermal Enthalpies -608.462825 Eh
Sum of electronic and thermal Free Energies -608.507426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5164 -0.9835 -0.0008 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4831 -67.4756 -69.2104 5.1493 -0.0015 -0.0002

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