GENERAL INFO

Title: 000153874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98013
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: -538.891245843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1268 0.0000 2.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2069 -76.6165 -73.6566 0.0001 1.8912 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.891237203 Eh
Zero-point correction 0.203895 Eh
Thermal correction to Energy 0.214074 Eh
Thermal correction to Enthalpy 0.215018 Eh
Thermal correction to Gibbs Free Energy 0.167653 Eh
Sum of electronic and zero-point Energies -538.687342 Eh
Sum of electronic and thermal Energies -538.677163 Eh
Sum of electronic and thermal Enthalpies -538.676219 Eh
Sum of electronic and thermal Free Energies -538.723585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1268 0.0000 2.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1731 -76.6023 -73.6904 0.0001 1.8506 0.0001

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