GENERAL INFO

Title: 000150944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 F 2 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: -1168.14176545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0387 0.5992 3.4249 4.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7387 -143.3332 -157.9977 6.0525 2.5494 -0.6735

JOB |

Energies

Energy Value Units
SCF Done: -1168.14181454 Eh
Zero-point correction 0.492318 Eh
Thermal correction to Energy 0.516127 Eh
Thermal correction to Enthalpy 0.517072 Eh
Thermal correction to Gibbs Free Energy 0.440055 Eh
Sum of electronic and zero-point Energies -1167.649497 Eh
Sum of electronic and thermal Energies -1167.625687 Eh
Sum of electronic and thermal Enthalpies -1167.624743 Eh
Sum of electronic and thermal Free Energies -1167.701759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0499 -0.2629 3.4602 4.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4720 -143.4633 -158.0076 6.1295 -3.2876 -0.5156

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