GENERAL INFO

Title: 000007213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 3
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: -495.412247352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9046 -1.1059 -0.0044 3.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3583 -50.8537 -60.2503 -10.2934 -0.0127 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -495.412249287 Eh
Zero-point correction 0.115371 Eh
Thermal correction to Energy 0.123514 Eh
Thermal correction to Enthalpy 0.124458 Eh
Thermal correction to Gibbs Free Energy 0.082674 Eh
Sum of electronic and zero-point Energies -495.296878 Eh
Sum of electronic and thermal Energies -495.288736 Eh
Sum of electronic and thermal Enthalpies -495.287792 Eh
Sum of electronic and thermal Free Energies -495.329575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9087 1.0952 0.0049 3.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3867 -50.6804 -60.2503 10.1084 0.0161 -0.0022

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