GENERAL INFO

Title: 000101239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -570.529001632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1606 -1.1809 0.5075 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2952 -63.0594 -59.1360 -14.4800 -0.4888 -1.0122

JOB |

Energies

Energy Value Units
SCF Done: -570.529018989 Eh
Zero-point correction 0.120959 Eh
Thermal correction to Energy 0.129868 Eh
Thermal correction to Enthalpy 0.130812 Eh
Thermal correction to Gibbs Free Energy 0.086752 Eh
Sum of electronic and zero-point Energies -570.408060 Eh
Sum of electronic and thermal Energies -570.399151 Eh
Sum of electronic and thermal Enthalpies -570.398207 Eh
Sum of electronic and thermal Free Energies -570.442267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2024 -1.0432 0.4625 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5165 -64.0742 -59.1693 -14.9349 -0.6007 -0.9815

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