GENERAL INFO

Title: 000078979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 2 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: -402.711070409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 0.3478 -1.8513 1.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6264 -60.2049 -56.5523 -3.0356 -0.2312 -1.8515

JOB |

Energies

Energy Value Units
SCF Done: -402.711072806 Eh
Zero-point correction 0.030368 Eh
Thermal correction to Energy 0.038116 Eh
Thermal correction to Enthalpy 0.039060 Eh
Thermal correction to Gibbs Free Energy -0.004775 Eh
Sum of electronic and zero-point Energies -402.680705 Eh
Sum of electronic and thermal Energies -402.672957 Eh
Sum of electronic and thermal Enthalpies -402.672013 Eh
Sum of electronic and thermal Free Energies -402.715848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1736 0.4098 -1.8306 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4192 -61.2796 -57.1299 -1.6193 0.1190 -1.8308

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