GENERAL INFO

Title: 000298181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3BrF4N2
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: -751.836134164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5338 0.0252 -0.1988 2.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1619 -90.0920 -79.1312 0.6814 0.1780 -0.9003

JOB |

Energies

Energy Value Units
SCF Done: -751.836128583 Eh
Zero-point correction 0.088507 Eh
Thermal correction to Energy 0.101292 Eh
Thermal correction to Enthalpy 0.102237 Eh
Thermal correction to Gibbs Free Energy 0.046377 Eh
Sum of electronic and zero-point Energies -751.747622 Eh
Sum of electronic and thermal Energies -751.734836 Eh
Sum of electronic and thermal Enthalpies -751.733892 Eh
Sum of electronic and thermal Free Energies -751.789752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4899 -0.5054 0.0202 2.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8936 -90.0042 -79.0712 1.9315 -0.0635 -0.0363

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