GENERAL INFO

Title: 000206741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl3O3P
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: -2373.46258757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 -4.2308 -5.0251 6.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1636 -132.0605 -134.6801 -3.0189 0.1432 -2.5957

JOB |

Energies

Energy Value Units
SCF Done: -2373.46260022 Eh
Zero-point correction 0.230903 Eh
Thermal correction to Energy 0.252026 Eh
Thermal correction to Enthalpy 0.252970 Eh
Thermal correction to Gibbs Free Energy 0.178418 Eh
Sum of electronic and zero-point Energies -2373.231697 Eh
Sum of electronic and thermal Energies -2373.210574 Eh
Sum of electronic and thermal Enthalpies -2373.209630 Eh
Sum of electronic and thermal Free Energies -2373.284182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6890 -2.5740 5.8163 6.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3641 -130.2267 -131.9969 2.3719 -1.8683 -0.5997

Report data Creative Commons License
This HTML file Creative Commons License