GENERAL INFO

Title: 000038388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24957
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: -3753.07587299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9298 1.9967 1.5525 2.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4300 -172.9276 -183.4443 -9.2877 -6.9539 14.8859

JOB |

Energies

Energy Value Units
SCF Done: -3753.07584887 Eh
Zero-point correction 0.242346 Eh
Thermal correction to Energy 0.267337 Eh
Thermal correction to Enthalpy 0.268281 Eh
Thermal correction to Gibbs Free Energy 0.180778 Eh
Sum of electronic and zero-point Energies -3752.833502 Eh
Sum of electronic and thermal Energies -3752.808512 Eh
Sum of electronic and thermal Enthalpies -3752.807567 Eh
Sum of electronic and thermal Free Energies -3752.895071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6903 1.7701 1.1272 2.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8632 -167.3517 -183.4545 -3.5353 -3.5806 16.6619

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