GENERAL INFO

Title: 000267986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl4O6P2
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: -3282.32442406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.5648 -0.9937 1.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0275 -155.8881 -159.1702 -0.0006 0.0016 3.5507

JOB |

Energies

Energy Value Units
SCF Done: -3282.32442482 Eh
Zero-point correction 0.159154 Eh
Thermal correction to Energy 0.181740 Eh
Thermal correction to Enthalpy 0.182684 Eh
Thermal correction to Gibbs Free Energy 0.101701 Eh
Sum of electronic and zero-point Energies -3282.165271 Eh
Sum of electronic and thermal Energies -3282.142685 Eh
Sum of electronic and thermal Enthalpies -3282.141741 Eh
Sum of electronic and thermal Free Energies -3282.222724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5623 -0.9951 1.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0276 -155.9932 -159.1147 0.0007 0.0003 3.6304

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