GENERAL INFO

Title: 000157026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 2 F 4
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: -1586.56203727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3469 -0.1039 0.0008 0.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4276 -82.5229 -87.3225 0.2505 -0.0114 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1586.56203893 Eh
Zero-point correction 0.074221 Eh
Thermal correction to Energy 0.085109 Eh
Thermal correction to Enthalpy 0.086053 Eh
Thermal correction to Gibbs Free Energy 0.036467 Eh
Sum of electronic and zero-point Energies -1586.487818 Eh
Sum of electronic and thermal Energies -1586.476930 Eh
Sum of electronic and thermal Enthalpies -1586.475986 Eh
Sum of electronic and thermal Free Energies -1586.525572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3480 0.1002 -0.0006 0.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6185 -82.5182 -87.3226 -0.0915 0.0019 0.0001

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