GENERAL INFO

Title: 000057505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 4 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: -2149.36664660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 -3.3577 -0.2231 3.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4487 -100.6519 -96.0057 4.0851 -2.0074 3.0214

JOB |

Energies

Energy Value Units
SCF Done: -2149.36666851 Eh
Zero-point correction 0.152904 Eh
Thermal correction to Energy 0.166830 Eh
Thermal correction to Enthalpy 0.167774 Eh
Thermal correction to Gibbs Free Energy 0.109951 Eh
Sum of electronic and zero-point Energies -2149.213765 Eh
Sum of electronic and thermal Energies -2149.199839 Eh
Sum of electronic and thermal Enthalpies -2149.198895 Eh
Sum of electronic and thermal Free Energies -2149.256717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3870 2.7088 -2.0308 3.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9398 -101.1941 -93.5124 5.4544 -0.8307 0.0226

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