GENERAL INFO

Title: 000152321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.25371873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3906 -1.1888 -1.3645 2.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1792 -131.5750 -136.4871 8.0746 10.3990 -5.5557

JOB |

Energies

Energy Value Units
SCF Done: -1003.25364772 Eh
Zero-point correction 0.437765 Eh
Thermal correction to Energy 0.460040 Eh
Thermal correction to Enthalpy 0.460984 Eh
Thermal correction to Gibbs Free Energy 0.387561 Eh
Sum of electronic and zero-point Energies -1002.815883 Eh
Sum of electronic and thermal Energies -1002.793608 Eh
Sum of electronic and thermal Enthalpies -1002.792664 Eh
Sum of electronic and thermal Free Energies -1002.866086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3813 1.2517 1.3166 2.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2331 -131.1991 -136.9795 -5.9910 -11.7538 -5.4142

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