GENERAL INFO

Title: 000205583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl6O3P
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: -3712.35250861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5138 -1.3428 1.7795 2.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2804 -150.7794 -174.3674 -15.0936 4.5707 -5.9052

JOB |

Energies

Energy Value Units
SCF Done: -3712.35269312 Eh
Zero-point correction 0.175748 Eh
Thermal correction to Energy 0.198363 Eh
Thermal correction to Enthalpy 0.199307 Eh
Thermal correction to Gibbs Free Energy 0.117972 Eh
Sum of electronic and zero-point Energies -3712.176945 Eh
Sum of electronic and thermal Energies -3712.154330 Eh
Sum of electronic and thermal Enthalpies -3712.153386 Eh
Sum of electronic and thermal Free Energies -3712.234721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0386 1.8850 1.2977 2.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8834 -139.4284 -175.4123 0.0589 -0.7788 -2.3432

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