GENERAL INFO

Title: 000006592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 2 F 2
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: -1195.51636313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5465 -0.0001 0.0000 0.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7381 -46.5714 -45.7836 -0.0006 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1195.51636313 Eh
Zero-point correction 0.016929 Eh
Thermal correction to Energy 0.023107 Eh
Thermal correction to Enthalpy 0.024051 Eh
Thermal correction to Gibbs Free Energy -0.014417 Eh
Sum of electronic and zero-point Energies -1195.499434 Eh
Sum of electronic and thermal Energies -1195.493257 Eh
Sum of electronic and thermal Enthalpies -1195.492312 Eh
Sum of electronic and thermal Free Energies -1195.530780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5465 0.0001 0.0000 0.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1666 -46.5714 -45.7836 -0.0006 0.0001 0.0000

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