GENERAL INFO

Title: 000082567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52217
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: -538.972414685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4332 3.5462 -0.2667 4.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7739 -75.1116 -78.6260 13.4240 -1.3255 3.4689

JOB |

Energies

Energy Value Units
SCF Done: -538.972419186 Eh
Zero-point correction 0.204760 Eh
Thermal correction to Energy 0.215569 Eh
Thermal correction to Enthalpy 0.216513 Eh
Thermal correction to Gibbs Free Energy 0.167601 Eh
Sum of electronic and zero-point Energies -538.767660 Eh
Sum of electronic and thermal Energies -538.756851 Eh
Sum of electronic and thermal Enthalpies -538.755906 Eh
Sum of electronic and thermal Free Energies -538.804818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3906 -3.5772 0.3761 4.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8895 -75.4752 -78.8265 -13.2216 1.6454 3.6085

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