GENERAL INFO

Title: 000091475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1044.91180081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0233 -1.6498 -0.2523 2.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1353 -153.5951 -144.8514 -4.9714 -14.2863 1.5818

JOB |

Energies

Energy Value Units
SCF Done: -1044.91182625 Eh
Zero-point correction 0.512793 Eh
Thermal correction to Energy 0.536406 Eh
Thermal correction to Enthalpy 0.537350 Eh
Thermal correction to Gibbs Free Energy 0.461652 Eh
Sum of electronic and zero-point Energies -1044.399033 Eh
Sum of electronic and thermal Energies -1044.375421 Eh
Sum of electronic and thermal Enthalpies -1044.374477 Eh
Sum of electronic and thermal Free Energies -1044.450174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0567 1.5806 -0.3866 2.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4583 -153.5308 -144.5221 -2.7913 14.4208 -1.1626

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