GENERAL INFO

Title: 000010659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.511454571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9227 -1.9401 1.6083 3.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5894 -88.0576 -95.0502 0.0347 -0.1839 -2.7033

JOB |

Energies

Energy Value Units
SCF Done: -765.511473083 Eh
Zero-point correction 0.234884 Eh
Thermal correction to Energy 0.251516 Eh
Thermal correction to Enthalpy 0.252460 Eh
Thermal correction to Gibbs Free Energy 0.188849 Eh
Sum of electronic and zero-point Energies -765.276589 Eh
Sum of electronic and thermal Energies -765.259957 Eh
Sum of electronic and thermal Enthalpies -765.259013 Eh
Sum of electronic and thermal Free Energies -765.322624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6688 2.0668 1.7294 3.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5194 -87.7393 -94.5598 0.2891 1.0147 3.1087

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