GENERAL INFO

Title: 000094058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 F 3 N 1
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: -636.725397033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8381 0.7598 0.0051 5.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8629 -69.2162 -82.6597 3.4435 -0.0064 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -636.725355497 Eh
Zero-point correction 0.108494 Eh
Thermal correction to Energy 0.119576 Eh
Thermal correction to Enthalpy 0.120520 Eh
Thermal correction to Gibbs Free Energy 0.070591 Eh
Sum of electronic and zero-point Energies -636.616862 Eh
Sum of electronic and thermal Energies -636.605780 Eh
Sum of electronic and thermal Enthalpies -636.604835 Eh
Sum of electronic and thermal Free Energies -636.654765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2837 2.5967 -0.0001 5.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7024 -68.0094 -82.6582 0.4598 0.0036 0.0014

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