GENERAL INFO

Title: 000069580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 2 F 6
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: -1632.62848353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.7574 -0.0342 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4509 -75.9393 -73.1164 -0.1228 -2.8625 0.1271

JOB |

Energies

Energy Value Units
SCF Done: -1632.62851009 Eh
Zero-point correction 0.033456 Eh
Thermal correction to Energy 0.044552 Eh
Thermal correction to Enthalpy 0.045496 Eh
Thermal correction to Gibbs Free Energy -0.004779 Eh
Sum of electronic and zero-point Energies -1632.595054 Eh
Sum of electronic and thermal Energies -1632.583959 Eh
Sum of electronic and thermal Enthalpies -1632.583014 Eh
Sum of electronic and thermal Free Energies -1632.633289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0038 -0.7583 0.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2718 -75.2902 -76.1684 -2.9258 -0.0051 0.0020

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