GENERAL INFO

Title: 000109083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 1 F 3 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: -617.552073801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1234 0.5210 0.0750 0.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5466 -67.0702 -64.4228 -7.8035 -0.1396 0.1008

JOB |

Energies

Energy Value Units
SCF Done: -617.552072511 Eh
Zero-point correction 0.081441 Eh
Thermal correction to Energy 0.091424 Eh
Thermal correction to Enthalpy 0.092368 Eh
Thermal correction to Gibbs Free Energy 0.040791 Eh
Sum of electronic and zero-point Energies -617.470632 Eh
Sum of electronic and thermal Energies -617.460649 Eh
Sum of electronic and thermal Enthalpies -617.459705 Eh
Sum of electronic and thermal Free Energies -617.511282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1448 -0.5152 -0.0774 0.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1874 -67.8048 -64.4203 7.6900 0.0445 0.1099

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