GENERAL INFO

Title: 000244866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClF3N4
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: -1170.67008820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0479 3.2630 -0.0329 7.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7600 -78.2848 -79.7398 -3.8753 -0.1341 0.0864

JOB |

Energies

Energy Value Units
SCF Done: -1170.67013463 Eh
Zero-point correction 0.100958 Eh
Thermal correction to Energy 0.112570 Eh
Thermal correction to Enthalpy 0.113514 Eh
Thermal correction to Gibbs Free Energy 0.061315 Eh
Sum of electronic and zero-point Energies -1170.569176 Eh
Sum of electronic and thermal Energies -1170.557565 Eh
Sum of electronic and thermal Enthalpies -1170.556621 Eh
Sum of electronic and thermal Free Energies -1170.608820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4956 4.2580 -0.0014 7.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0924 -75.6786 -79.7379 4.8666 0.0137 0.0045

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