GENERAL INFO

Title: 000055946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -768.121462732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3398 5.1015 -0.0040 6.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5876 -88.6015 -97.8622 1.7603 -0.0027 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -768.121454731 Eh
Zero-point correction 0.136073 Eh
Thermal correction to Energy 0.148521 Eh
Thermal correction to Enthalpy 0.149465 Eh
Thermal correction to Gibbs Free Energy 0.096185 Eh
Sum of electronic and zero-point Energies -767.985382 Eh
Sum of electronic and thermal Energies -767.972934 Eh
Sum of electronic and thermal Enthalpies -767.971990 Eh
Sum of electronic and thermal Free Energies -768.025270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1035 5.7233 0.0003 6.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5250 -84.2818 -97.8613 -4.0874 -0.0035 0.0004

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