GENERAL INFO

Title: 000266815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.308156470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0778 2.1903 1.2489 3.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8405 -88.5903 -84.1068 14.1505 0.8416 -3.9793

JOB |

Energies

Energy Value Units
SCF Done: -615.308224083 Eh
Zero-point correction 0.231335 Eh
Thermal correction to Energy 0.243922 Eh
Thermal correction to Enthalpy 0.244866 Eh
Thermal correction to Gibbs Free Energy 0.192554 Eh
Sum of electronic and zero-point Energies -615.076889 Eh
Sum of electronic and thermal Energies -615.064302 Eh
Sum of electronic and thermal Enthalpies -615.063358 Eh
Sum of electronic and thermal Free Energies -615.115670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0214 -2.1520 1.3991 3.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4754 -88.5021 -84.7502 13.7273 -1.2737 4.6107

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