GENERAL INFO

Title: 000078985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 2 F 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: -204.407596511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0357 1.7997 0.5643 1.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5004 -49.0749 -46.1549 0.6506 0.2621 -1.3729

JOB |

Energies

Energy Value Units
SCF Done: -204.407576129 Eh
Zero-point correction 0.047583 Eh
Thermal correction to Energy 0.053682 Eh
Thermal correction to Enthalpy 0.054626 Eh
Thermal correction to Gibbs Free Energy 0.014710 Eh
Sum of electronic and zero-point Energies -204.359994 Eh
Sum of electronic and thermal Energies -204.353894 Eh
Sum of electronic and thermal Enthalpies -204.352950 Eh
Sum of electronic and thermal Free Energies -204.392866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0889 -1.8204 -0.4870 1.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3782 -50.2306 -46.0829 -0.9915 -0.0048 -1.4409

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