GENERAL INFO

Title: 000110127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 F 3 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: -1305.30051400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1786 0.4484 3.1188 7.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2958 -163.0851 -164.6354 -11.7820 10.2942 1.2474

JOB |

Energies

Energy Value Units
SCF Done: -1305.30062839 Eh
Zero-point correction 0.482744 Eh
Thermal correction to Energy 0.512621 Eh
Thermal correction to Enthalpy 0.513565 Eh
Thermal correction to Gibbs Free Energy 0.416421 Eh
Sum of electronic and zero-point Energies -1304.817884 Eh
Sum of electronic and thermal Energies -1304.788008 Eh
Sum of electronic and thermal Enthalpies -1304.787064 Eh
Sum of electronic and thermal Free Energies -1304.884207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5489 0.2382 2.1033 7.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9787 -164.1017 -161.2240 -14.0304 -2.9687 0.3934

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