GENERAL INFO

Title: 000072106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 3 N 3 O 3
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: -1423.78072750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1373 -0.6916 0.3034 6.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2808 -143.9101 -162.9826 16.8570 -3.7475 -1.0370

JOB |

Energies

Energy Value Units
SCF Done: -1423.78069051 Eh
Zero-point correction 0.367932 Eh
Thermal correction to Energy 0.392432 Eh
Thermal correction to Enthalpy 0.393377 Eh
Thermal correction to Gibbs Free Energy 0.310395 Eh
Sum of electronic and zero-point Energies -1423.412758 Eh
Sum of electronic and thermal Energies -1423.388258 Eh
Sum of electronic and thermal Enthalpies -1423.387314 Eh
Sum of electronic and thermal Free Energies -1423.470295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1217 0.8548 0.1740 6.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3284 -143.0731 -163.1277 14.9793 5.3079 0.8372

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