GENERAL INFO

Title: 000214376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23F3N2O2
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: -1333.80450055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6890 7.2541 1.2418 11.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7187 -152.8742 -163.4864 1.8300 9.8694 -4.6975

JOB |

Energies

Energy Value Units
SCF Done: -1333.80445088 Eh
Zero-point correction 0.394796 Eh
Thermal correction to Energy 0.420575 Eh
Thermal correction to Enthalpy 0.421519 Eh
Thermal correction to Gibbs Free Energy 0.334206 Eh
Sum of electronic and zero-point Energies -1333.409655 Eh
Sum of electronic and thermal Energies -1333.383876 Eh
Sum of electronic and thermal Enthalpies -1333.382932 Eh
Sum of electronic and thermal Free Energies -1333.470244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7900 -3.4728 -1.0864 11.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5936 -156.6349 -160.9547 -12.2993 -0.5070 2.2675

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