GENERAL INFO

Title: 000230020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O2
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: -929.301266961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5634 -0.6359 -0.5500 2.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2702 -131.9151 -132.3713 19.9790 -4.1885 -0.0673

JOB |

Energies

Energy Value Units
SCF Done: -929.301278637 Eh
Zero-point correction 0.456577 Eh
Thermal correction to Energy 0.477749 Eh
Thermal correction to Enthalpy 0.478693 Eh
Thermal correction to Gibbs Free Energy 0.408347 Eh
Sum of electronic and zero-point Energies -928.844702 Eh
Sum of electronic and thermal Energies -928.823530 Eh
Sum of electronic and thermal Enthalpies -928.822585 Eh
Sum of electronic and thermal Free Energies -928.892932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5570 -0.6607 -0.5517 2.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9573 -132.5164 -132.3794 20.6869 -3.9771 0.0883

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