GENERAL INFO

Title: 000272696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2BrF3
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: -427.981386050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2723 -1.9484 -0.4069 3.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1528 -45.1205 -50.2458 1.6259 -0.2294 1.6604

JOB |

Energies

Energy Value Units
SCF Done: -427.981404072 Eh
Zero-point correction 0.044917 Eh
Thermal correction to Energy 0.052067 Eh
Thermal correction to Enthalpy 0.053011 Eh
Thermal correction to Gibbs Free Energy 0.011665 Eh
Sum of electronic and zero-point Energies -427.936487 Eh
Sum of electronic and thermal Energies -427.929337 Eh
Sum of electronic and thermal Enthalpies -427.928393 Eh
Sum of electronic and thermal Free Energies -427.969739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2194 2.7637 -0.0068 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5741 -43.1755 -50.8494 -1.9027 0.0081 0.0100

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