GENERAL INFO

Title: 000050203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 6 O 4 P 1
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: -3753.06185856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4982 -1.0799 -0.7013 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0065 -146.1434 -185.6236 9.2437 12.8325 3.0186

JOB |

Energies

Energy Value Units
SCF Done: -3753.06186494 Eh
Zero-point correction 0.242472 Eh
Thermal correction to Energy 0.267946 Eh
Thermal correction to Enthalpy 0.268890 Eh
Thermal correction to Gibbs Free Energy 0.178608 Eh
Sum of electronic and zero-point Energies -3752.819393 Eh
Sum of electronic and thermal Energies -3752.793919 Eh
Sum of electronic and thermal Enthalpies -3752.792975 Eh
Sum of electronic and thermal Free Energies -3752.883257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6173 0.8674 0.7290 1.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0189 -149.7040 -184.6914 -14.2865 -12.8650 -0.3837

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