GENERAL INFO

Title: 000006391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -1157.50052579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7107 -0.0002 0.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6609 -41.2562 -42.3491 -0.0002 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1157.50052579 Eh
Zero-point correction 0.011438 Eh
Thermal correction to Energy 0.016525 Eh
Thermal correction to Enthalpy 0.017469 Eh
Thermal correction to Gibbs Free Energy -0.018099 Eh
Sum of electronic and zero-point Energies -1157.489088 Eh
Sum of electronic and thermal Energies -1157.484001 Eh
Sum of electronic and thermal Enthalpies -1157.483057 Eh
Sum of electronic and thermal Free Energies -1157.518624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7107 -0.0002 0.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6609 -41.6332 -42.3491 0.0000 -0.0001 0.0000

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