GENERAL INFO

Title: 000217363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Cl3O3P
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: -2260.52064131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0717 0.3492 -2.6049 2.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5941 -115.4944 -117.7124 -13.4637 16.2535 -1.0274

JOB |

Energies

Energy Value Units
SCF Done: -2260.52067013 Eh
Zero-point correction 0.236223 Eh
Thermal correction to Energy 0.256345 Eh
Thermal correction to Enthalpy 0.257289 Eh
Thermal correction to Gibbs Free Energy 0.184046 Eh
Sum of electronic and zero-point Energies -2260.284447 Eh
Sum of electronic and thermal Energies -2260.264326 Eh
Sum of electronic and thermal Enthalpies -2260.263381 Eh
Sum of electronic and thermal Free Energies -2260.336624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4274 0.3732 -2.5668 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8721 -111.1742 -123.7897 -9.2468 19.6485 -2.4676

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