GENERAL INFO

Title: 000067729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 F 8
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: -1870.18880544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 0.7472 -0.0249 0.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7657 -93.7407 -89.6904 0.1258 3.6877 0.1334

JOB |

Energies

Energy Value Units
SCF Done: -1870.18887225 Eh
Zero-point correction 0.044395 Eh
Thermal correction to Energy 0.058482 Eh
Thermal correction to Enthalpy 0.059426 Eh
Thermal correction to Gibbs Free Energy 0.002744 Eh
Sum of electronic and zero-point Energies -1870.144477 Eh
Sum of electronic and thermal Energies -1870.130390 Eh
Sum of electronic and thermal Enthalpies -1870.129446 Eh
Sum of electronic and thermal Free Energies -1870.186128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 0.0679 -0.7449 0.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2320 -91.2401 -93.9029 3.9829 0.3536 0.2422

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