GENERAL INFO

Title: 000079464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -540.172932198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9596 -3.0581 -0.2775 3.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8113 -79.3845 -79.1447 1.6326 1.0417 1.7866

JOB |

Energies

Energy Value Units
SCF Done: -540.172921919 Eh
Zero-point correction 0.227574 Eh
Thermal correction to Energy 0.239052 Eh
Thermal correction to Enthalpy 0.239996 Eh
Thermal correction to Gibbs Free Energy 0.188207 Eh
Sum of electronic and zero-point Energies -539.945348 Eh
Sum of electronic and thermal Energies -539.933870 Eh
Sum of electronic and thermal Enthalpies -539.932925 Eh
Sum of electronic and thermal Free Energies -539.984715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 -3.0272 0.4215 3.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6399 -79.4630 -79.0273 -1.4122 1.1443 -1.5810

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