GENERAL INFO

Title: 000138987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -646.668737725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7232 1.5688 0.0107 3.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5333 -77.2309 -73.6173 23.5017 -0.0266 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -646.668746423 Eh
Zero-point correction 0.130319 Eh
Thermal correction to Energy 0.141075 Eh
Thermal correction to Enthalpy 0.142019 Eh
Thermal correction to Gibbs Free Energy 0.093721 Eh
Sum of electronic and zero-point Energies -646.538427 Eh
Sum of electronic and thermal Energies -646.527672 Eh
Sum of electronic and thermal Enthalpies -646.526728 Eh
Sum of electronic and thermal Free Energies -646.575025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7775 -1.4704 -0.0107 3.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1148 -79.0167 -73.6174 -23.3924 0.0262 0.0069

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