GENERAL INFO

Title: 000250235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17F3N6
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: -1474.67722546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4592 3.1449 0.0001 3.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2365 -186.8135 -186.1565 -2.1463 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1474.67720862 Eh
Zero-point correction 0.349306 Eh
Thermal correction to Energy 0.376445 Eh
Thermal correction to Enthalpy 0.377389 Eh
Thermal correction to Gibbs Free Energy 0.286361 Eh
Sum of electronic and zero-point Energies -1474.327903 Eh
Sum of electronic and thermal Energies -1474.300763 Eh
Sum of electronic and thermal Enthalpies -1474.299819 Eh
Sum of electronic and thermal Free Energies -1474.390848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3070 3.1632 0.0001 3.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0192 -187.0966 -186.1556 -2.2965 0.0000 0.0003

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