GENERAL INFO

Title: 000055963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 3 F 4 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: -853.564063791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4842 2.5807 -0.0008 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0368 -117.2520 -123.6820 8.6117 -0.0077 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -853.564045979 Eh
Zero-point correction 0.080268 Eh
Thermal correction to Energy 0.095164 Eh
Thermal correction to Enthalpy 0.096108 Eh
Thermal correction to Gibbs Free Energy 0.035054 Eh
Sum of electronic and zero-point Energies -853.483778 Eh
Sum of electronic and thermal Energies -853.468882 Eh
Sum of electronic and thermal Enthalpies -853.467938 Eh
Sum of electronic and thermal Free Energies -853.528992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3098 2.6072 0.0004 2.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9817 -124.2515 -123.6811 -14.4319 -0.0021 0.0002

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