GENERAL INFO

Title: 000168931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102982
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: -928.042516359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6017 -1.4998 -5.0065 9.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9663 -134.7599 -134.6478 -1.5964 25.7720 0.4415

JOB |

Energies

Energy Value Units
SCF Done: -928.042421173 Eh
Zero-point correction 0.424512 Eh
Thermal correction to Energy 0.449508 Eh
Thermal correction to Enthalpy 0.450452 Eh
Thermal correction to Gibbs Free Energy 0.368692 Eh
Sum of electronic and zero-point Energies -927.617909 Eh
Sum of electronic and thermal Energies -927.592913 Eh
Sum of electronic and thermal Enthalpies -927.591969 Eh
Sum of electronic and thermal Free Energies -927.673729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6583 3.5043 -3.7652 9.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7588 -132.0968 -135.7391 -21.0322 12.0899 0.1851

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