GENERAL INFO

Title: 000189664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116911
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: -929.292655732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4640 1.0397 -0.6032 1.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0691 -131.7189 -130.3422 -9.4494 3.9489 3.2599

JOB |

Energies

Energy Value Units
SCF Done: -929.292609175 Eh
Zero-point correction 0.454554 Eh
Thermal correction to Energy 0.476954 Eh
Thermal correction to Enthalpy 0.477898 Eh
Thermal correction to Gibbs Free Energy 0.404170 Eh
Sum of electronic and zero-point Energies -928.838056 Eh
Sum of electronic and thermal Energies -928.815656 Eh
Sum of electronic and thermal Enthalpies -928.814711 Eh
Sum of electronic and thermal Free Energies -928.888439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4574 -0.9101 0.7872 1.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9045 -130.6747 -131.5177 8.6701 -5.5183 3.2770

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