GENERAL INFO

Title: 000022092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 2
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: -929.300980323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0826 -1.6086 -1.1875 2.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6222 -132.4287 -135.7856 -4.0873 -5.1072 -3.4322

JOB |

Energies

Energy Value Units
SCF Done: -929.300951699 Eh
Zero-point correction 0.454607 Eh
Thermal correction to Energy 0.476654 Eh
Thermal correction to Enthalpy 0.477599 Eh
Thermal correction to Gibbs Free Energy 0.405510 Eh
Sum of electronic and zero-point Energies -928.846345 Eh
Sum of electronic and thermal Energies -928.824297 Eh
Sum of electronic and thermal Enthalpies -928.823353 Eh
Sum of electronic and thermal Free Energies -928.895442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0764 -1.6316 -1.1615 2.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5851 -132.6197 -135.6886 -4.2470 -4.9807 -3.5366

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