GENERAL INFO

Title: 000198642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 2 F 5 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: -939.943995656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4902 3.4581 0.0078 3.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8063 -113.0168 -112.8951 7.5079 0.0175 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -939.943963613 Eh
Zero-point correction 0.082465 Eh
Thermal correction to Energy 0.096705 Eh
Thermal correction to Enthalpy 0.097650 Eh
Thermal correction to Gibbs Free Energy 0.038983 Eh
Sum of electronic and zero-point Energies -939.861498 Eh
Sum of electronic and thermal Energies -939.847258 Eh
Sum of electronic and thermal Enthalpies -939.846314 Eh
Sum of electronic and thermal Free Energies -939.904981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 3.4926 -0.0040 3.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4597 -118.0173 -112.8945 -11.3433 0.0164 0.0006

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