GENERAL INFO

Title: 000154458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -764.352849234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6416 2.3803 -0.3103 2.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3195 -85.0633 -90.9828 8.8436 -0.6607 0.7715

JOB |

Energies

Energy Value Units
SCF Done: -764.352826842 Eh
Zero-point correction 0.215633 Eh
Thermal correction to Energy 0.229707 Eh
Thermal correction to Enthalpy 0.230651 Eh
Thermal correction to Gibbs Free Energy 0.174746 Eh
Sum of electronic and zero-point Energies -764.137194 Eh
Sum of electronic and thermal Energies -764.123120 Eh
Sum of electronic and thermal Enthalpies -764.122176 Eh
Sum of electronic and thermal Free Energies -764.178081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8843 2.2146 -0.0592 2.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0179 -83.3476 -90.8395 8.6174 -0.5560 0.9951

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