GENERAL INFO

Title: 000283930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177894
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: -689.229001043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8675 -3.5868 0.0645 5.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3918 -81.5319 -94.9423 -9.9580 0.1171 -0.0835

JOB |

Energies

Energy Value Units
SCF Done: -689.228927275 Eh
Zero-point correction 0.209737 Eh
Thermal correction to Energy 0.223087 Eh
Thermal correction to Enthalpy 0.224031 Eh
Thermal correction to Gibbs Free Energy 0.169605 Eh
Sum of electronic and zero-point Energies -689.019190 Eh
Sum of electronic and thermal Energies -689.005841 Eh
Sum of electronic and thermal Enthalpies -689.004896 Eh
Sum of electronic and thermal Free Energies -689.059323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1414 4.2379 -0.0134 5.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6644 -85.0807 -94.9415 11.4484 -0.0726 -0.0706

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