GENERAL INFO

Title: 000017912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 3 N 2
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: -1025.30340258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5188 5.5354 1.4889 5.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5056 -98.9688 -120.2517 15.7787 5.5391 1.5397

JOB |

Energies

Energy Value Units
SCF Done: -1025.30335633 Eh
Zero-point correction 0.254942 Eh
Thermal correction to Energy 0.272382 Eh
Thermal correction to Enthalpy 0.273326 Eh
Thermal correction to Gibbs Free Energy 0.207945 Eh
Sum of electronic and zero-point Energies -1025.048414 Eh
Sum of electronic and thermal Energies -1025.030975 Eh
Sum of electronic and thermal Enthalpies -1025.030031 Eh
Sum of electronic and thermal Free Energies -1025.095411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9907 5.3965 1.4435 5.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4975 -96.2559 -120.4472 12.1848 5.2195 1.5476

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