GENERAL INFO

Title: 000023063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16318
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: -728.864671892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8440 5.2148 -0.0040 5.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3518 -82.1019 -91.7597 -0.9722 0.0001 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -728.864699813 Eh
Zero-point correction 0.108943 Eh
Thermal correction to Energy 0.119632 Eh
Thermal correction to Enthalpy 0.120576 Eh
Thermal correction to Gibbs Free Energy 0.070989 Eh
Sum of electronic and zero-point Energies -728.755757 Eh
Sum of electronic and thermal Energies -728.745068 Eh
Sum of electronic and thermal Enthalpies -728.744124 Eh
Sum of electronic and thermal Free Energies -728.793710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 5.8608 0.0002 5.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4753 -76.8576 -91.7596 -3.7458 -0.0028 0.0000

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