GENERAL INFO

Title: 000229712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.252357765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5358 0.9306 -0.0013 1.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1538 -97.4995 -110.0026 1.6275 -0.0041 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -734.252358551 Eh
Zero-point correction 0.335065 Eh
Thermal correction to Energy 0.351824 Eh
Thermal correction to Enthalpy 0.352769 Eh
Thermal correction to Gibbs Free Energy 0.291305 Eh
Sum of electronic and zero-point Energies -733.917294 Eh
Sum of electronic and thermal Energies -733.900534 Eh
Sum of electronic and thermal Enthalpies -733.899590 Eh
Sum of electronic and thermal Free Energies -733.961054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5386 -0.9259 -0.0006 1.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3434 -97.4197 -110.0026 1.5945 0.0015 0.0026

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