GENERAL INFO

Title: 000247448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClF3N3
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: -1230.72549786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4356 -6.5653 0.0002 7.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5132 -91.4900 -93.2630 -5.6235 0.0018 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1230.72547431 Eh
Zero-point correction 0.121762 Eh
Thermal correction to Energy 0.135306 Eh
Thermal correction to Enthalpy 0.136250 Eh
Thermal correction to Gibbs Free Energy 0.081566 Eh
Sum of electronic and zero-point Energies -1230.603712 Eh
Sum of electronic and thermal Energies -1230.590169 Eh
Sum of electronic and thermal Enthalpies -1230.589225 Eh
Sum of electronic and thermal Free Energies -1230.643908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2211 7.2393 -0.0015 7.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2776 -90.7068 -93.2629 -6.2629 0.0016 0.0024

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