GENERAL INFO

Title: 000288192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.472989647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7915 -6.2398 -0.8481 6.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2866 -91.5866 -84.1451 7.6184 0.8226 -0.6819

JOB |

Energies

Energy Value Units
SCF Done: -616.472990558 Eh
Zero-point correction 0.251561 Eh
Thermal correction to Energy 0.265106 Eh
Thermal correction to Enthalpy 0.266050 Eh
Thermal correction to Gibbs Free Energy 0.212247 Eh
Sum of electronic and zero-point Energies -616.221429 Eh
Sum of electronic and thermal Energies -616.207885 Eh
Sum of electronic and thermal Enthalpies -616.206940 Eh
Sum of electronic and thermal Free Energies -616.260744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2927 -6.0914 0.7090 6.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3739 -92.7129 -84.3071 -5.9651 0.1760 1.4297

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