GENERAL INFO

Title: 000075947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47666
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: -1632.63035619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4538 -1.0928 0.0104 1.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2129 -75.2743 -73.4310 1.6234 -0.0522 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -1632.63031759 Eh
Zero-point correction 0.033343 Eh
Thermal correction to Energy 0.043594 Eh
Thermal correction to Enthalpy 0.044538 Eh
Thermal correction to Gibbs Free Energy -0.002996 Eh
Sum of electronic and zero-point Energies -1632.596975 Eh
Sum of electronic and thermal Energies -1632.586724 Eh
Sum of electronic and thermal Enthalpies -1632.585779 Eh
Sum of electronic and thermal Free Energies -1632.633314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6364 0.0199 -0.9967 1.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9761 -73.4307 -76.1204 0.0153 1.3315 0.0222

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