GENERAL INFO

Title: 000194893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -929.217042618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4884 -0.0585 -1.4467 1.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4007 -131.6278 -134.5823 -2.6336 3.4104 2.4765

JOB |

Energies

Energy Value Units
SCF Done: -929.217125634 Eh
Zero-point correction 0.446179 Eh
Thermal correction to Energy 0.472726 Eh
Thermal correction to Enthalpy 0.473671 Eh
Thermal correction to Gibbs Free Energy 0.383168 Eh
Sum of electronic and zero-point Energies -928.770947 Eh
Sum of electronic and thermal Energies -928.744399 Eh
Sum of electronic and thermal Enthalpies -928.743455 Eh
Sum of electronic and thermal Free Energies -928.833957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5073 -0.0635 1.4403 1.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1235 -131.8590 -134.7134 2.0694 3.4266 -2.5612

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