GENERAL INFO

Title: 000217806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19F3N2O2
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: -1217.28722909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0549 -0.9826 -2.9585 7.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4334 -155.6659 -145.2899 13.6313 -3.6055 -1.9638

JOB |

Energies

Energy Value Units
SCF Done: -1217.28706360 Eh
Zero-point correction 0.337535 Eh
Thermal correction to Energy 0.357416 Eh
Thermal correction to Enthalpy 0.358360 Eh
Thermal correction to Gibbs Free Energy 0.287556 Eh
Sum of electronic and zero-point Energies -1216.949529 Eh
Sum of electronic and thermal Energies -1216.929648 Eh
Sum of electronic and thermal Enthalpies -1216.928704 Eh
Sum of electronic and thermal Free Energies -1216.999508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9983 1.4081 2.9217 7.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4398 -156.2842 -144.8641 -11.7251 5.0394 -0.7301

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