GENERAL INFO

Title: 000251052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3
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: -689.191994860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7386 -3.4491 0.1471 4.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9761 -85.0703 -89.0717 -5.6780 -2.7174 -0.6884

JOB |

Energies

Energy Value Units
SCF Done: -689.191980842 Eh
Zero-point correction 0.208527 Eh
Thermal correction to Energy 0.223480 Eh
Thermal correction to Enthalpy 0.224424 Eh
Thermal correction to Gibbs Free Energy 0.165018 Eh
Sum of electronic and zero-point Energies -688.983454 Eh
Sum of electronic and thermal Energies -688.968501 Eh
Sum of electronic and thermal Enthalpies -688.967557 Eh
Sum of electronic and thermal Free Energies -689.026962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7889 -3.4105 0.0826 4.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3576 -85.6436 -89.4039 -5.1688 -1.8335 -1.0288

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