GENERAL INFO

Title: 000252583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159100
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: -616.495484479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8378 0.7980 0.0004 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1974 -79.5512 -81.9127 0.3863 0.0027 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -616.495495029 Eh
Zero-point correction 0.253139 Eh
Thermal correction to Energy 0.266101 Eh
Thermal correction to Enthalpy 0.267045 Eh
Thermal correction to Gibbs Free Energy 0.212690 Eh
Sum of electronic and zero-point Energies -616.242356 Eh
Sum of electronic and thermal Energies -616.229394 Eh
Sum of electronic and thermal Enthalpies -616.228450 Eh
Sum of electronic and thermal Free Energies -616.282805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8306 -0.8226 0.0014 2.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0250 -79.5675 -81.9126 0.4865 -0.0030 0.0013

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