GENERAL INFO

Title: 000231040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140396
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: -616.491778785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3812 1.5933 -1.3778 2.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7065 -81.9087 -86.2806 -2.6381 4.9187 3.4250

JOB |

Energies

Energy Value Units
SCF Done: -616.491718831 Eh
Zero-point correction 0.254973 Eh
Thermal correction to Energy 0.266830 Eh
Thermal correction to Enthalpy 0.267774 Eh
Thermal correction to Gibbs Free Energy 0.217106 Eh
Sum of electronic and zero-point Energies -616.236745 Eh
Sum of electronic and thermal Energies -616.224889 Eh
Sum of electronic and thermal Enthalpies -616.223945 Eh
Sum of electronic and thermal Free Energies -616.274613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0109 -1.0917 -1.0540 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4261 -80.7406 -84.4788 -1.2222 -5.3265 -1.5545

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