GENERAL INFO

Title: 000136242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1348.97564999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5186 -65.5079 -69.9492 -3.9337 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1348.97566510 Eh
Zero-point correction 0.062839 Eh
Thermal correction to Energy 0.071593 Eh
Thermal correction to Enthalpy 0.072537 Eh
Thermal correction to Gibbs Free Energy 0.027984 Eh
Sum of electronic and zero-point Energies -1348.912826 Eh
Sum of electronic and thermal Energies -1348.904072 Eh
Sum of electronic and thermal Enthalpies -1348.903128 Eh
Sum of electronic and thermal Free Energies -1348.947681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1705 -67.8574 -69.9497 -6.3667 0.0001 0.0004

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