GENERAL INFO

Title: 000085745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 2
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: -925.719621821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0171 -0.7616 -1.2376 2.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5519 -120.0921 -136.1028 13.0886 -8.6108 1.5847

JOB |

Energies

Energy Value Units
SCF Done: -925.719640118 Eh
Zero-point correction 0.389041 Eh
Thermal correction to Energy 0.409163 Eh
Thermal correction to Enthalpy 0.410107 Eh
Thermal correction to Gibbs Free Energy 0.341670 Eh
Sum of electronic and zero-point Energies -925.330599 Eh
Sum of electronic and thermal Energies -925.310478 Eh
Sum of electronic and thermal Enthalpies -925.309533 Eh
Sum of electronic and thermal Free Energies -925.377970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0301 -0.7782 -1.2054 2.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1975 -120.3127 -136.0644 12.8688 -8.9138 1.0966

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