GENERAL INFO

Title: 000011730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 1 F 3
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: -388.692620712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7759 -0.7208 0.0000 1.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8403 -43.3259 -40.4725 -2.1609 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -388.692618050 Eh
Zero-point correction 0.017640 Eh
Thermal correction to Energy 0.023718 Eh
Thermal correction to Enthalpy 0.024662 Eh
Thermal correction to Gibbs Free Energy -0.013925 Eh
Sum of electronic and zero-point Energies -388.674978 Eh
Sum of electronic and thermal Energies -388.668900 Eh
Sum of electronic and thermal Enthalpies -388.667956 Eh
Sum of electronic and thermal Free Energies -388.706543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9403 -0.4873 0.0000 1.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4213 -44.3542 -40.4725 0.7298 0.0002 0.0000

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