GENERAL INFO

Title: 000079197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 2
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: -614.105328314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1324 0.4926 -0.0057 0.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5255 -73.7784 -87.1244 -10.2085 2.2597 -1.1704

JOB |

Energies

Energy Value Units
SCF Done: -614.105365775 Eh
Zero-point correction 0.207829 Eh
Thermal correction to Energy 0.220193 Eh
Thermal correction to Enthalpy 0.221137 Eh
Thermal correction to Gibbs Free Energy 0.169482 Eh
Sum of electronic and zero-point Energies -613.897537 Eh
Sum of electronic and thermal Energies -613.885173 Eh
Sum of electronic and thermal Enthalpies -613.884229 Eh
Sum of electronic and thermal Free Energies -613.935884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0657 0.5060 0.0086 0.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9361 -76.0526 -87.3144 -7.6842 -0.0559 -0.0045

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