GENERAL INFO

Title: 000225631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17F3N2O2
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: -1292.15368272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0527 -4.1322 0.5299 5.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7478 -148.4492 -149.4394 6.8616 -3.4629 -11.8485

JOB |

Energies

Energy Value Units
SCF Done: -1292.15365401 Eh
Zero-point correction 0.325973 Eh
Thermal correction to Energy 0.347959 Eh
Thermal correction to Enthalpy 0.348903 Eh
Thermal correction to Gibbs Free Energy 0.272605 Eh
Sum of electronic and zero-point Energies -1291.827681 Eh
Sum of electronic and thermal Energies -1291.805695 Eh
Sum of electronic and thermal Enthalpies -1291.804751 Eh
Sum of electronic and thermal Free Energies -1291.881049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4895 -4.6261 0.4517 5.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4287 -149.4372 -149.7937 6.8338 -4.8364 -11.2149

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