GENERAL INFO

Title: 000067916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Br 1 F 7
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: -825.815863277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4517 -1.0646 -0.6411 1.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3246 -68.6246 -70.0415 2.1780 1.6126 2.1338

JOB |

Energies

Energy Value Units
SCF Done: -825.815853813 Eh
Zero-point correction 0.034333 Eh
Thermal correction to Energy 0.045353 Eh
Thermal correction to Enthalpy 0.046297 Eh
Thermal correction to Gibbs Free Energy -0.004650 Eh
Sum of electronic and zero-point Energies -825.781520 Eh
Sum of electronic and thermal Energies -825.770501 Eh
Sum of electronic and thermal Enthalpies -825.769556 Eh
Sum of electronic and thermal Free Energies -825.820504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9855 -0.8717 -0.1336 1.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4963 -70.5071 -71.4631 2.0450 0.7214 0.3666

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