GENERAL INFO

Title: 000198647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 3 Cl 1 F 3 N 2
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: -1213.77933843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2989 3.3214 0.0156 3.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6279 -126.9450 -131.7851 4.2584 0.0395 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1213.77933566 Eh
Zero-point correction 0.078701 Eh
Thermal correction to Energy 0.093981 Eh
Thermal correction to Enthalpy 0.094926 Eh
Thermal correction to Gibbs Free Energy 0.032813 Eh
Sum of electronic and zero-point Energies -1213.700635 Eh
Sum of electronic and thermal Energies -1213.685354 Eh
Sum of electronic and thermal Enthalpies -1213.684410 Eh
Sum of electronic and thermal Free Energies -1213.746523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2432 3.3427 -0.0090 3.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5279 -129.1525 -131.7851 -8.8945 0.0425 -0.0025

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