GENERAL INFO

Title: 000140335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72800
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: -614.125299216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1050 -1.0759 0.9314 1.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2418 -73.2009 -84.6558 -5.9729 7.1240 2.9882

JOB |

Energies

Energy Value Units
SCF Done: -614.125304661 Eh
Zero-point correction 0.206284 Eh
Thermal correction to Energy 0.219213 Eh
Thermal correction to Enthalpy 0.220157 Eh
Thermal correction to Gibbs Free Energy 0.163714 Eh
Sum of electronic and zero-point Energies -613.919020 Eh
Sum of electronic and thermal Energies -613.906091 Eh
Sum of electronic and thermal Enthalpies -613.905147 Eh
Sum of electronic and thermal Free Energies -613.961590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0853 1.1167 0.9059 1.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6657 -73.6353 -84.4985 -6.1970 -6.7757 -3.3861

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