GENERAL INFO

Title: 000030996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 3 N 1 O 1
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: -1164.10823561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8165 0.6299 0.5514 4.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5414 -137.1688 -137.1524 5.0986 6.0554 2.7668

JOB |

Energies

Energy Value Units
SCF Done: -1164.10819995 Eh
Zero-point correction 0.347164 Eh
Thermal correction to Energy 0.369389 Eh
Thermal correction to Enthalpy 0.370333 Eh
Thermal correction to Gibbs Free Energy 0.293104 Eh
Sum of electronic and zero-point Energies -1163.761035 Eh
Sum of electronic and thermal Energies -1163.738811 Eh
Sum of electronic and thermal Enthalpies -1163.737867 Eh
Sum of electronic and thermal Free Energies -1163.815096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7876 -0.8478 -0.5098 4.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9699 -137.3032 -137.1897 -5.0535 -6.0563 2.6018

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