GENERAL INFO

Title: 000033270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21941
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: -765.578946790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8185 0.9554 2.3232 3.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3853 -84.8323 -97.2596 10.1291 0.7681 1.3561

JOB |

Energies

Energy Value Units
SCF Done: -765.578924619 Eh
Zero-point correction 0.234702 Eh
Thermal correction to Energy 0.251503 Eh
Thermal correction to Enthalpy 0.252447 Eh
Thermal correction to Gibbs Free Energy 0.189670 Eh
Sum of electronic and zero-point Energies -765.344222 Eh
Sum of electronic and thermal Energies -765.327422 Eh
Sum of electronic and thermal Enthalpies -765.326477 Eh
Sum of electronic and thermal Free Energies -765.389255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7744 -2.0492 -1.5349 3.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7582 -86.5703 -95.3366 -8.9881 4.3380 -4.8595

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