GENERAL INFO

Title: 000133455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 4
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: -1118.84171084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0059 -2.5988 -0.6978 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0254 -143.1754 -155.8149 10.0675 21.8485 -0.5190

JOB |

Energies

Energy Value Units
SCF Done: -1118.84171365 Eh
Zero-point correction 0.491469 Eh
Thermal correction to Energy 0.516472 Eh
Thermal correction to Enthalpy 0.517416 Eh
Thermal correction to Gibbs Free Energy 0.439721 Eh
Sum of electronic and zero-point Energies -1118.350245 Eh
Sum of electronic and thermal Energies -1118.325241 Eh
Sum of electronic and thermal Enthalpies -1118.324297 Eh
Sum of electronic and thermal Free Energies -1118.401993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0074 -2.6043 -0.6730 3.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9396 -143.3048 -155.9230 10.3371 21.8089 -0.6535

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