GENERAL INFO

Title: 000090895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60432
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: -929.321826664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2918 0.7239 -0.4808 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4172 -133.6085 -131.3051 -7.8861 2.9767 3.5375

JOB |

Energies

Energy Value Units
SCF Done: -929.321664317 Eh
Zero-point correction 0.455012 Eh
Thermal correction to Energy 0.477249 Eh
Thermal correction to Enthalpy 0.478193 Eh
Thermal correction to Gibbs Free Energy 0.405723 Eh
Sum of electronic and zero-point Energies -928.866653 Eh
Sum of electronic and thermal Energies -928.844415 Eh
Sum of electronic and thermal Enthalpies -928.843471 Eh
Sum of electronic and thermal Free Energies -928.915941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2847 0.6343 -0.6086 1.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2720 -132.3282 -132.6873 -7.1980 4.3610 3.7504

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