GENERAL INFO

Title: 000069226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42507
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: -608.609623299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2889 -1.5139 0.0388 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9240 -47.3081 -69.8280 4.9429 -0.5242 -0.1334

JOB |

Energies

Energy Value Units
SCF Done: -608.609623491 Eh
Zero-point correction 0.124487 Eh
Thermal correction to Energy 0.135033 Eh
Thermal correction to Enthalpy 0.135977 Eh
Thermal correction to Gibbs Free Energy 0.087444 Eh
Sum of electronic and zero-point Energies -608.485136 Eh
Sum of electronic and thermal Energies -608.474591 Eh
Sum of electronic and thermal Enthalpies -608.473647 Eh
Sum of electronic and thermal Free Energies -608.522180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2892 1.5141 0.0016 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0819 -47.2599 -69.8190 -5.0134 0.0080 -0.0016

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