GENERAL INFO

Title: 000295206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16F3NO
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: -1237.86266134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6461 -0.2750 -0.8322 1.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8875 -145.7700 -143.4765 -5.2452 10.3976 0.4443

JOB |

Energies

Energy Value Units
SCF Done: -1237.86269812 Eh
Zero-point correction 0.315339 Eh
Thermal correction to Energy 0.337496 Eh
Thermal correction to Enthalpy 0.338440 Eh
Thermal correction to Gibbs Free Energy 0.258080 Eh
Sum of electronic and zero-point Energies -1237.547359 Eh
Sum of electronic and thermal Energies -1237.525202 Eh
Sum of electronic and thermal Enthalpies -1237.524258 Eh
Sum of electronic and thermal Free Energies -1237.604619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5401 -0.6356 0.6987 1.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1080 -145.3561 -143.6131 -0.0586 11.3069 -3.0096

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