GENERAL INFO

Title: 000081545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49899
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: -765.593022910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4645 1.1934 1.5004 1.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4931 -91.7557 -98.4155 -0.6049 -5.7893 -3.8831

JOB |

Energies

Energy Value Units
SCF Done: -765.593018242 Eh
Zero-point correction 0.236838 Eh
Thermal correction to Energy 0.251038 Eh
Thermal correction to Enthalpy 0.251983 Eh
Thermal correction to Gibbs Free Energy 0.193067 Eh
Sum of electronic and zero-point Energies -765.356180 Eh
Sum of electronic and thermal Energies -765.341980 Eh
Sum of electronic and thermal Enthalpies -765.341036 Eh
Sum of electronic and thermal Free Energies -765.399951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4717 -1.3687 1.3403 1.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5954 -92.9100 -97.4525 -1.0384 5.3643 4.6646

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