GENERAL INFO

Title: 000247779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClF3N4
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: -1209.92156683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7444 2.7467 0.2037 9.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9470 -85.5775 -88.3669 -4.3442 -1.2587 -1.3977

JOB |

Energies

Energy Value Units
SCF Done: -1209.92158444 Eh
Zero-point correction 0.129082 Eh
Thermal correction to Energy 0.142911 Eh
Thermal correction to Enthalpy 0.143855 Eh
Thermal correction to Gibbs Free Energy 0.086875 Eh
Sum of electronic and zero-point Energies -1209.792503 Eh
Sum of electronic and thermal Energies -1209.778673 Eh
Sum of electronic and thermal Enthalpies -1209.777729 Eh
Sum of electronic and thermal Free Energies -1209.834709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2431 5.6100 -0.3382 9.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4967 -79.8118 -88.2700 6.9464 -1.8803 0.6311

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