GENERAL INFO

Title: 000078983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 F 4 O 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: -1621.45328329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.5672 0.0000 0.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3022 -87.1356 -81.3566 0.0010 -0.3061 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1621.45338287 Eh
Zero-point correction 0.040119 Eh
Thermal correction to Energy 0.052371 Eh
Thermal correction to Enthalpy 0.053315 Eh
Thermal correction to Gibbs Free Energy -0.001166 Eh
Sum of electronic and zero-point Energies -1621.413264 Eh
Sum of electronic and thermal Energies -1621.401012 Eh
Sum of electronic and thermal Enthalpies -1621.400068 Eh
Sum of electronic and thermal Free Energies -1621.454549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.5671 -0.0001 0.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3142 -87.1325 -81.3435 0.0000 0.3838 0.0000

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