GENERAL INFO

Title: 000055836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 3
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: -692.842170569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1930 -2.3949 -0.7776 4.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5460 -105.9287 -86.9412 10.3621 2.8569 -2.9082

JOB |

Energies

Energy Value Units
SCF Done: -692.842155082 Eh
Zero-point correction 0.278066 Eh
Thermal correction to Energy 0.293198 Eh
Thermal correction to Enthalpy 0.294142 Eh
Thermal correction to Gibbs Free Energy 0.236340 Eh
Sum of electronic and zero-point Energies -692.564089 Eh
Sum of electronic and thermal Energies -692.548957 Eh
Sum of electronic and thermal Enthalpies -692.548013 Eh
Sum of electronic and thermal Free Energies -692.605815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1494 2.5629 0.3640 4.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1557 -106.9894 -86.4301 -10.6595 -1.0778 -0.1802

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