GENERAL INFO

Title: 000019936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 8 O 1
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: -3983.20965695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5484 -1.0179 -0.2495 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9495 -145.7248 -137.9824 4.7542 0.4367 -0.9845

JOB |

Energies

Energy Value Units
SCF Done: -3983.20964514 Eh
Zero-point correction 0.046305 Eh
Thermal correction to Energy 0.062423 Eh
Thermal correction to Enthalpy 0.063367 Eh
Thermal correction to Gibbs Free Energy 0.001550 Eh
Sum of electronic and zero-point Energies -3983.163340 Eh
Sum of electronic and thermal Energies -3983.147222 Eh
Sum of electronic and thermal Enthalpies -3983.146278 Eh
Sum of electronic and thermal Free Energies -3983.208095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2209 -1.3985 0.2195 1.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8562 -148.3623 -137.9799 -2.8061 0.1747 1.0559

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