GENERAL INFO

Title: 000227077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl4O
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: -2183.72321193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.5394 1.0540 1.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4222 -103.7816 -90.9563 0.0009 0.0009 -0.2327

JOB |

Energies

Energy Value Units
SCF Done: -2183.72332258 Eh
Zero-point correction 0.092396 Eh
Thermal correction to Energy 0.103311 Eh
Thermal correction to Enthalpy 0.104255 Eh
Thermal correction to Gibbs Free Energy 0.054583 Eh
Sum of electronic and zero-point Energies -2183.630927 Eh
Sum of electronic and thermal Energies -2183.620011 Eh
Sum of electronic and thermal Enthalpies -2183.619067 Eh
Sum of electronic and thermal Free Energies -2183.668740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.7047 0.9513 1.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4235 -103.7613 -91.1687 -0.0001 0.0002 2.0999

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