GENERAL INFO

Title: 000015442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 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: -1196.76836447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0472 -2.4998 -0.0062 2.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9010 -46.0518 -48.4446 0.4453 -0.0032 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1196.76837356 Eh
Zero-point correction 0.039935 Eh
Thermal correction to Energy 0.046397 Eh
Thermal correction to Enthalpy 0.047342 Eh
Thermal correction to Gibbs Free Energy 0.008254 Eh
Sum of electronic and zero-point Energies -1196.728439 Eh
Sum of electronic and thermal Energies -1196.721976 Eh
Sum of electronic and thermal Enthalpies -1196.721032 Eh
Sum of electronic and thermal Free Energies -1196.760120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1597 -2.4952 -0.0029 2.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9257 -46.6619 -48.4448 0.0597 -0.0017 0.0023

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