GENERAL INFO

Title: 000249042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl3NO2P
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: -2240.64384875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1217 -1.1677 2.9671 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4101 -122.8515 -139.7880 -5.3470 -8.9285 10.8356

JOB |

Energies

Energy Value Units
SCF Done: -2240.64385048 Eh
Zero-point correction 0.250067 Eh
Thermal correction to Energy 0.270401 Eh
Thermal correction to Enthalpy 0.271345 Eh
Thermal correction to Gibbs Free Energy 0.196516 Eh
Sum of electronic and zero-point Energies -2240.393783 Eh
Sum of electronic and thermal Energies -2240.373449 Eh
Sum of electronic and thermal Enthalpies -2240.372505 Eh
Sum of electronic and thermal Free Energies -2240.447334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9031 0.6196 1.6160 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0895 -131.2152 -120.6970 -9.2868 -3.6818 -14.4009

Report data Creative Commons License
This HTML file Creative Commons License