GENERAL INFO

Title: 000222496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Cl4
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: -2269.28166269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2811 -1.2981 3.0613 4.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4004 -117.9110 -122.8850 2.6936 8.0839 0.5331

JOB |

Energies

Energy Value Units
SCF Done: -2269.28157283 Eh
Zero-point correction 0.267708 Eh
Thermal correction to Energy 0.284395 Eh
Thermal correction to Enthalpy 0.285339 Eh
Thermal correction to Gibbs Free Energy 0.222873 Eh
Sum of electronic and zero-point Energies -2269.013865 Eh
Sum of electronic and thermal Energies -2268.997178 Eh
Sum of electronic and thermal Enthalpies -2268.996234 Eh
Sum of electronic and thermal Free Energies -2269.058700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1677 -0.9815 -3.2555 4.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8017 -117.7614 -121.3166 -2.8960 9.3167 0.1566

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