GENERAL INFO

Title: 000015800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -763.232292249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7099 2.3715 -0.0373 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7401 -100.4760 -93.0795 0.6410 -0.6926 0.6212

JOB |

Energies

Energy Value Units
SCF Done: -763.232277663 Eh
Zero-point correction 0.192491 Eh
Thermal correction to Energy 0.205745 Eh
Thermal correction to Enthalpy 0.206689 Eh
Thermal correction to Gibbs Free Energy 0.152000 Eh
Sum of electronic and zero-point Energies -763.039787 Eh
Sum of electronic and thermal Energies -763.026533 Eh
Sum of electronic and thermal Enthalpies -763.025588 Eh
Sum of electronic and thermal Free Energies -763.080278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7276 -2.3482 0.1241 3.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8735 -100.3757 -93.0921 0.7753 0.0811 -0.0856

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