GENERAL INFO

Title: 000212526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.428742066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7603 6.2426 0.6109 6.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1897 -96.9239 -96.7586 0.6808 5.5718 -1.0350

JOB |

Energies

Energy Value Units
SCF Done: -764.428729432 Eh
Zero-point correction 0.215289 Eh
Thermal correction to Energy 0.230073 Eh
Thermal correction to Enthalpy 0.231017 Eh
Thermal correction to Gibbs Free Energy 0.171471 Eh
Sum of electronic and zero-point Energies -764.213440 Eh
Sum of electronic and thermal Energies -764.198656 Eh
Sum of electronic and thermal Enthalpies -764.197712 Eh
Sum of electronic and thermal Free Energies -764.257258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8780 -6.2461 -0.3742 6.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0794 -97.9620 -96.7157 -0.8040 -5.4810 -0.8662

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