GENERAL INFO

Title: 000068289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40534
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: -495.369848742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 1.5070 -0.0022 1.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7092 -58.3086 -59.6803 -8.3896 -0.0050 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -495.369844610 Eh
Zero-point correction 0.115889 Eh
Thermal correction to Energy 0.123203 Eh
Thermal correction to Enthalpy 0.124147 Eh
Thermal correction to Gibbs Free Energy 0.084035 Eh
Sum of electronic and zero-point Energies -495.253956 Eh
Sum of electronic and thermal Energies -495.246642 Eh
Sum of electronic and thermal Enthalpies -495.245698 Eh
Sum of electronic and thermal Free Energies -495.285809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2307 1.5040 0.0022 1.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4775 -58.5153 -59.6802 8.2199 -0.0049 0.0002

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