GENERAL INFO

Title: 000221064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132949
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: -929.313590302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 -1.0694 -0.9672 1.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8144 -131.8516 -135.0171 -4.9246 -9.5978 -4.4246

JOB |

Energies

Energy Value Units
SCF Done: -929.313271465 Eh
Zero-point correction 0.455136 Eh
Thermal correction to Energy 0.477240 Eh
Thermal correction to Enthalpy 0.478184 Eh
Thermal correction to Gibbs Free Energy 0.406098 Eh
Sum of electronic and zero-point Energies -928.858135 Eh
Sum of electronic and thermal Energies -928.836031 Eh
Sum of electronic and thermal Enthalpies -928.835087 Eh
Sum of electronic and thermal Free Energies -928.907174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3302 0.8558 -1.1629 1.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6653 -130.2505 -136.7453 -2.8460 10.3862 3.4232

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