GENERAL INFO

Title: 000249036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl6NO2P
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: -3579.52608941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9291 -2.6902 -1.1138 3.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3061 -152.3837 -172.3247 2.2112 -0.3693 -1.7412

JOB |

Energies

Energy Value Units
SCF Done: -3579.52612396 Eh
Zero-point correction 0.193766 Eh
Thermal correction to Energy 0.216086 Eh
Thermal correction to Enthalpy 0.217030 Eh
Thermal correction to Gibbs Free Energy 0.136092 Eh
Sum of electronic and zero-point Energies -3579.332358 Eh
Sum of electronic and thermal Energies -3579.310038 Eh
Sum of electronic and thermal Enthalpies -3579.309094 Eh
Sum of electronic and thermal Free Energies -3579.390032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6898 -2.7906 -1.0390 3.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6044 -162.4534 -160.9421 1.0112 -3.5723 10.6806

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