GENERAL INFO

Title: 000000019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5374
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: -570.582533118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7759 1.4318 -0.0034 2.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7344 -59.9404 -65.5804 0.0088 -0.3236 0.1760

JOB |

Energies

Energy Value Units
SCF Done: -570.582532912 Eh
Zero-point correction 0.120323 Eh
Thermal correction to Energy 0.129430 Eh
Thermal correction to Enthalpy 0.130374 Eh
Thermal correction to Gibbs Free Energy 0.086245 Eh
Sum of electronic and zero-point Energies -570.462210 Eh
Sum of electronic and thermal Energies -570.453103 Eh
Sum of electronic and thermal Enthalpies -570.452159 Eh
Sum of electronic and thermal Free Energies -570.496288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8366 1.3529 0.0040 2.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8868 -59.7767 -65.5988 0.0522 -0.0089 0.0069

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