GENERAL INFO

Title: 000019343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Br 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: -728.866199558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1835 2.1483 -0.0021 3.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3140 -80.3542 -91.7852 6.2842 -0.0076 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -728.866149049 Eh
Zero-point correction 0.108800 Eh
Thermal correction to Energy 0.119532 Eh
Thermal correction to Enthalpy 0.120476 Eh
Thermal correction to Gibbs Free Energy 0.070671 Eh
Sum of electronic and zero-point Energies -728.757349 Eh
Sum of electronic and thermal Energies -728.746617 Eh
Sum of electronic and thermal Enthalpies -728.745673 Eh
Sum of electronic and thermal Free Energies -728.795478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3720 -1.9383 0.0004 3.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6897 -80.0368 -91.7854 -6.5512 0.0015 -0.0020

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