GENERAL INFO

Title: 000051576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32236
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: -763.210187606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2952 2.6356 -1.6095 3.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9873 -90.8101 -93.7817 4.0730 -5.7353 3.5949

JOB |

Energies

Energy Value Units
SCF Done: -763.210178208 Eh
Zero-point correction 0.191785 Eh
Thermal correction to Energy 0.205923 Eh
Thermal correction to Enthalpy 0.206868 Eh
Thermal correction to Gibbs Free Energy 0.149471 Eh
Sum of electronic and zero-point Energies -763.018393 Eh
Sum of electronic and thermal Energies -763.004255 Eh
Sum of electronic and thermal Enthalpies -763.003311 Eh
Sum of electronic and thermal Free Energies -763.060707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1944 -2.6202 1.6499 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7021 -90.9875 -93.9513 -3.5762 5.5944 3.8517

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