GENERAL INFO

Title: 000279768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175175
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: -764.428796842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1039 -0.8826 -1.0965 1.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5702 -95.2934 -93.9096 -5.4573 0.3664 9.4555

JOB |

Energies

Energy Value Units
SCF Done: -764.428808556 Eh
Zero-point correction 0.214807 Eh
Thermal correction to Energy 0.228799 Eh
Thermal correction to Enthalpy 0.229743 Eh
Thermal correction to Gibbs Free Energy 0.172205 Eh
Sum of electronic and zero-point Energies -764.214001 Eh
Sum of electronic and thermal Energies -764.200010 Eh
Sum of electronic and thermal Enthalpies -764.199066 Eh
Sum of electronic and thermal Free Energies -764.256603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9519 0.9894 1.1458 1.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5860 -83.2244 -92.8330 -3.7256 9.2313 -1.0587

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