GENERAL INFO

Title: 000210682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20F3N3O
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: -1273.45429909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3508 -0.6292 0.5341 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8628 -133.2117 -156.8422 10.6485 10.8395 -4.5470

JOB |

Energies

Energy Value Units
SCF Done: -1273.45430107 Eh
Zero-point correction 0.356858 Eh
Thermal correction to Energy 0.381363 Eh
Thermal correction to Enthalpy 0.382307 Eh
Thermal correction to Gibbs Free Energy 0.298833 Eh
Sum of electronic and zero-point Energies -1273.097443 Eh
Sum of electronic and thermal Energies -1273.072938 Eh
Sum of electronic and thermal Enthalpies -1273.071994 Eh
Sum of electronic and thermal Free Energies -1273.155468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3413 -0.6452 -0.5893 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1091 -133.1982 -157.1899 -9.9928 10.9589 4.4350

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