GENERAL INFO

Title: 000142098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76637
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: -1348.97272428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.4008 0.0002 2.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6750 -62.4586 -69.9889 0.0008 0.0010 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1348.97272428 Eh
Zero-point correction 0.062918 Eh
Thermal correction to Energy 0.071649 Eh
Thermal correction to Enthalpy 0.072593 Eh
Thermal correction to Gibbs Free Energy 0.028205 Eh
Sum of electronic and zero-point Energies -1348.909806 Eh
Sum of electronic and thermal Energies -1348.901075 Eh
Sum of electronic and thermal Enthalpies -1348.900131 Eh
Sum of electronic and thermal Free Energies -1348.944519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.4008 0.0002 2.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6750 -60.3014 -69.9889 0.0001 -0.0010 0.0009

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