GENERAL INFO

Title: 000298207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5F3N2
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: -639.917798502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5429 -0.8947 0.1661 1.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5397 -60.4207 -61.3816 8.1562 -0.5872 0.9827

JOB |

Energies

Energy Value Units
SCF Done: -639.917784803 Eh
Zero-point correction 0.106499 Eh
Thermal correction to Energy 0.115810 Eh
Thermal correction to Enthalpy 0.116754 Eh
Thermal correction to Gibbs Free Energy 0.072253 Eh
Sum of electronic and zero-point Energies -639.811286 Eh
Sum of electronic and thermal Energies -639.801975 Eh
Sum of electronic and thermal Enthalpies -639.801031 Eh
Sum of electronic and thermal Free Energies -639.845532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5746 0.8871 0.0755 1.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0750 -60.0470 -61.2893 8.2264 -0.0133 -0.0568

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