GENERAL INFO

Title: 000216289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17F3N6O2
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: -1434.87751343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8823 7.4006 -0.5427 9.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9960 -154.2425 -166.5390 2.1827 10.4971 4.1830

JOB |

Energies

Energy Value Units
SCF Done: -1434.87750789 Eh
Zero-point correction 0.333150 Eh
Thermal correction to Energy 0.358804 Eh
Thermal correction to Enthalpy 0.359749 Eh
Thermal correction to Gibbs Free Energy 0.273519 Eh
Sum of electronic and zero-point Energies -1434.544358 Eh
Sum of electronic and thermal Energies -1434.518704 Eh
Sum of electronic and thermal Enthalpies -1434.517759 Eh
Sum of electronic and thermal Free Energies -1434.603989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9979 7.3147 0.4323 9.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1302 -153.8882 -166.4371 -1.9958 10.6647 -4.1920

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