GENERAL INFO

Title: 000069734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49710
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: -614.109457787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8986 0.2082 1.6480 2.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1782 -69.7748 -88.1956 3.8232 8.5240 -0.7058

JOB |

Energies

Energy Value Units
SCF Done: -614.109474807 Eh
Zero-point correction 0.207931 Eh
Thermal correction to Energy 0.220459 Eh
Thermal correction to Enthalpy 0.221403 Eh
Thermal correction to Gibbs Free Energy 0.167735 Eh
Sum of electronic and zero-point Energies -613.901544 Eh
Sum of electronic and thermal Energies -613.889016 Eh
Sum of electronic and thermal Enthalpies -613.888072 Eh
Sum of electronic and thermal Free Energies -613.941740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9471 -0.0850 -1.6016 2.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3251 -69.7589 -88.9997 -3.0314 -7.6240 0.6143

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