GENERAL INFO

Title: 000221062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132951
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: -929.313826810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6894 1.0960 -1.0328 1.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5227 -131.1610 -139.4508 0.1839 -0.7149 3.9755

JOB |

Energies

Energy Value Units
SCF Done: -929.313844937 Eh
Zero-point correction 0.454902 Eh
Thermal correction to Energy 0.477313 Eh
Thermal correction to Enthalpy 0.478257 Eh
Thermal correction to Gibbs Free Energy 0.404944 Eh
Sum of electronic and zero-point Energies -928.858943 Eh
Sum of electronic and thermal Energies -928.836532 Eh
Sum of electronic and thermal Enthalpies -928.835588 Eh
Sum of electronic and thermal Free Energies -928.908901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6825 1.0790 1.0552 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5743 -131.0185 -139.6509 -0.1565 -0.7164 -3.8519

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