GENERAL INFO

Title: 000299257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
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: -614.095211815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4529 -0.4174 -0.0272 0.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4052 -73.1777 -85.1559 3.7863 2.6722 -1.5509

JOB |

Energies

Energy Value Units
SCF Done: -614.095204885 Eh
Zero-point correction 0.207078 Eh
Thermal correction to Energy 0.219807 Eh
Thermal correction to Enthalpy 0.220752 Eh
Thermal correction to Gibbs Free Energy 0.168076 Eh
Sum of electronic and zero-point Energies -613.888127 Eh
Sum of electronic and thermal Energies -613.875397 Eh
Sum of electronic and thermal Enthalpies -613.874453 Eh
Sum of electronic and thermal Free Energies -613.927129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 0.3773 0.0070 0.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9137 -74.1446 -84.7866 -3.7321 -2.4485 -2.5122

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