GENERAL INFO

Title: 000249037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15Cl3NO2P
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: -2239.42199894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8941 0.6538 0.8663 1.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9257 -132.9488 -124.2988 -2.6018 9.7814 -13.7269

JOB |

Energies

Energy Value Units
SCF Done: -2239.42195315 Eh
Zero-point correction 0.227157 Eh
Thermal correction to Energy 0.246785 Eh
Thermal correction to Enthalpy 0.247729 Eh
Thermal correction to Gibbs Free Energy 0.175283 Eh
Sum of electronic and zero-point Energies -2239.194796 Eh
Sum of electronic and thermal Energies -2239.175168 Eh
Sum of electronic and thermal Enthalpies -2239.174224 Eh
Sum of electronic and thermal Free Energies -2239.246670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9315 -0.5975 0.8673 1.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2307 -126.9653 -110.1335 -4.1380 -6.7101 -6.2536

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