GENERAL INFO

Title: 000139390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 1
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: -538.982811963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5477 -1.0686 -0.0492 1.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4832 -72.9370 -79.5556 -0.0198 -0.0147 0.2794

JOB |

Energies

Energy Value Units
SCF Done: -538.982813067 Eh
Zero-point correction 0.206587 Eh
Thermal correction to Energy 0.216476 Eh
Thermal correction to Enthalpy 0.217420 Eh
Thermal correction to Gibbs Free Energy 0.171415 Eh
Sum of electronic and zero-point Energies -538.776226 Eh
Sum of electronic and thermal Energies -538.766338 Eh
Sum of electronic and thermal Enthalpies -538.765393 Eh
Sum of electronic and thermal Free Energies -538.811398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5548 1.0586 0.0408 1.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8340 -72.9390 -79.5599 -0.1547 0.0245 0.2229

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