GENERAL INFO

Title: 000238391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl4F2O
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: -2269.14624099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.7082 1.2761 1.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1106 -92.9059 -87.3815 0.0000 0.0032 -2.1261

JOB |

Energies

Energy Value Units
SCF Done: -2269.14638519 Eh
Zero-point correction 0.078350 Eh
Thermal correction to Energy 0.091146 Eh
Thermal correction to Enthalpy 0.092090 Eh
Thermal correction to Gibbs Free Energy 0.037619 Eh
Sum of electronic and zero-point Energies -2269.068035 Eh
Sum of electronic and thermal Energies -2269.055239 Eh
Sum of electronic and thermal Enthalpies -2269.054295 Eh
Sum of electronic and thermal Free Energies -2269.108767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.3752 -1.4107 1.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1087 -91.4579 -89.0120 0.0081 -0.0074 -3.0104

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