GENERAL INFO

Title: 000221424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132871
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: -929.339862277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8922 -0.5701 1.1438 1.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2308 -133.1200 -131.3631 -1.6504 3.8318 7.5644

JOB |

Energies

Energy Value Units
SCF Done: -929.339734762 Eh
Zero-point correction 0.455304 Eh
Thermal correction to Energy 0.477498 Eh
Thermal correction to Enthalpy 0.478442 Eh
Thermal correction to Gibbs Free Energy 0.397646 Eh
Sum of electronic and zero-point Energies -928.884430 Eh
Sum of electronic and thermal Energies -928.862237 Eh
Sum of electronic and thermal Enthalpies -928.861293 Eh
Sum of electronic and thermal Free Energies -928.942089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9666 0.2745 -1.1916 1.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1906 -131.8975 -131.6161 2.7022 -5.9405 6.0375

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