GENERAL INFO

Title: 000135352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 1 N 3
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: -881.073363389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6033 2.4489 -0.4931 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0443 -110.6005 -120.4171 -5.0790 1.5557 2.8110

JOB |

Energies

Energy Value Units
SCF Done: -881.073359834 Eh
Zero-point correction 0.264470 Eh
Thermal correction to Energy 0.281189 Eh
Thermal correction to Enthalpy 0.282133 Eh
Thermal correction to Gibbs Free Energy 0.218553 Eh
Sum of electronic and zero-point Energies -880.808890 Eh
Sum of electronic and thermal Energies -880.792171 Eh
Sum of electronic and thermal Enthalpies -880.791227 Eh
Sum of electronic and thermal Free Energies -880.854807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5772 -2.4793 0.5301 4.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6672 -110.3361 -120.5085 4.6200 -1.6168 2.6622

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