GENERAL INFO

Title: 000249035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Cl4NO2P
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: -2698.80086961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3725 1.9119 1.4677 2.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3192 -145.6524 -139.0382 3.0318 12.7901 -13.3154

JOB |

Energies

Energy Value Units
SCF Done: -2698.80078742 Eh
Zero-point correction 0.217887 Eh
Thermal correction to Energy 0.238754 Eh
Thermal correction to Enthalpy 0.239698 Eh
Thermal correction to Gibbs Free Energy 0.162753 Eh
Sum of electronic and zero-point Energies -2698.582900 Eh
Sum of electronic and thermal Energies -2698.562034 Eh
Sum of electronic and thermal Enthalpies -2698.561090 Eh
Sum of electronic and thermal Free Energies -2698.638034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0503 -1.0970 0.7342 2.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7551 -136.3675 -129.3848 5.2210 -13.0177 -2.9878

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