GENERAL INFO

Title: 000036592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23746
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: -929.322901138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2235 0.4826 -2.9615 5.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2191 -133.2750 -132.0751 12.6657 4.2069 0.8936

JOB |

Energies

Energy Value Units
SCF Done: -929.322910110 Eh
Zero-point correction 0.457857 Eh
Thermal correction to Energy 0.478946 Eh
Thermal correction to Enthalpy 0.479890 Eh
Thermal correction to Gibbs Free Energy 0.409175 Eh
Sum of electronic and zero-point Energies -928.865053 Eh
Sum of electronic and thermal Energies -928.843964 Eh
Sum of electronic and thermal Enthalpies -928.843020 Eh
Sum of electronic and thermal Free Energies -928.913735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2277 -0.3787 2.9704 5.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1982 -133.3645 -132.1525 -13.1079 -4.2622 0.8490

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