GENERAL INFO

Title: 000247942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150906
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: -929.312694687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3022 -0.9980 1.6642 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0511 -125.1797 -134.9776 -0.6584 14.2604 3.4089

JOB |

Energies

Energy Value Units
SCF Done: -929.312817707 Eh
Zero-point correction 0.457450 Eh
Thermal correction to Energy 0.478618 Eh
Thermal correction to Enthalpy 0.479562 Eh
Thermal correction to Gibbs Free Energy 0.409905 Eh
Sum of electronic and zero-point Energies -928.855368 Eh
Sum of electronic and thermal Energies -928.834200 Eh
Sum of electronic and thermal Enthalpies -928.833256 Eh
Sum of electronic and thermal Free Energies -928.902913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3158 -1.0436 1.6076 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7679 -125.4823 -134.5582 -1.0067 14.1872 3.7162

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