GENERAL INFO

Title: 000181344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Br 2 F 6 O 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: -1082.38062932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3135 2.7031 1.9548 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9449 -123.5994 -122.0169 -4.9601 -3.4282 4.2169

JOB |

Energies

Energy Value Units
SCF Done: -1082.38063559 Eh
Zero-point correction 0.112868 Eh
Thermal correction to Energy 0.131474 Eh
Thermal correction to Enthalpy 0.132418 Eh
Thermal correction to Gibbs Free Energy 0.061670 Eh
Sum of electronic and zero-point Energies -1082.267767 Eh
Sum of electronic and thermal Energies -1082.249162 Eh
Sum of electronic and thermal Enthalpies -1082.248218 Eh
Sum of electronic and thermal Free Energies -1082.318966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6429 -0.5875 3.2356 3.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5209 -124.6218 -115.6204 -5.3322 9.0569 -2.1699

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