GENERAL INFO

Title: 000215795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22Cl3O4P
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: -2453.41142282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1776 -0.1922 1.5082 2.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9469 -131.4785 -151.3012 -1.0135 -18.6580 0.3148

JOB |

Energies

Energy Value Units
SCF Done: -2453.41138356 Eh
Zero-point correction 0.323729 Eh
Thermal correction to Energy 0.348747 Eh
Thermal correction to Enthalpy 0.349691 Eh
Thermal correction to Gibbs Free Energy 0.261472 Eh
Sum of electronic and zero-point Energies -2453.087654 Eh
Sum of electronic and thermal Energies -2453.062636 Eh
Sum of electronic and thermal Enthalpies -2453.061692 Eh
Sum of electronic and thermal Free Energies -2453.149911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 -0.1351 -1.4192 2.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6341 -131.4447 -152.9387 0.9139 -20.7842 0.0647

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