GENERAL INFO

Title: 000113240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 Cl 3 O 9 P 2
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: -3169.68341757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9997 1.0558 -0.2859 1.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7375 -192.1945 -195.6472 -4.6679 -13.5770 9.6476

JOB |

Energies

Energy Value Units
SCF Done: -3169.68350402 Eh
Zero-point correction 0.336926 Eh
Thermal correction to Energy 0.367349 Eh
Thermal correction to Enthalpy 0.368294 Eh
Thermal correction to Gibbs Free Energy 0.268846 Eh
Sum of electronic and zero-point Energies -3169.346578 Eh
Sum of electronic and thermal Energies -3169.316155 Eh
Sum of electronic and thermal Enthalpies -3169.315210 Eh
Sum of electronic and thermal Free Energies -3169.414658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0879 -1.0022 0.1006 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4417 -194.3099 -191.0149 -1.2286 19.1952 8.7664

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