GENERAL INFO

Title: 000006300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.107633279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3584 -0.6123 -1.8709 4.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1751 -122.1432 -135.4807 -3.2657 18.1695 -0.3274

JOB |

Energies

Energy Value Units
SCF Done: -928.107626407 Eh
Zero-point correction 0.434018 Eh
Thermal correction to Energy 0.454642 Eh
Thermal correction to Enthalpy 0.455587 Eh
Thermal correction to Gibbs Free Energy 0.387194 Eh
Sum of electronic and zero-point Energies -927.673609 Eh
Sum of electronic and thermal Energies -927.652984 Eh
Sum of electronic and thermal Enthalpies -927.652040 Eh
Sum of electronic and thermal Free Energies -927.720432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3615 -0.5367 1.8871 4.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3282 -122.1979 -135.5486 4.0167 18.4207 -0.1020

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