GENERAL INFO

Title: 000243431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11Cl3NO2P
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: -2122.90306172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0402 -0.1965 -0.8897 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5507 -122.1594 -99.5923 -1.2874 -1.2765 -13.2929

JOB |

Energies

Energy Value Units
SCF Done: -2122.90298635 Eh
Zero-point correction 0.166012 Eh
Thermal correction to Energy 0.182290 Eh
Thermal correction to Enthalpy 0.183234 Eh
Thermal correction to Gibbs Free Energy 0.117694 Eh
Sum of electronic and zero-point Energies -2122.736974 Eh
Sum of electronic and thermal Energies -2122.720696 Eh
Sum of electronic and thermal Enthalpies -2122.719752 Eh
Sum of electronic and thermal Free Energies -2122.785293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5766 -1.4681 -0.5930 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3180 -107.8865 -93.6397 -11.3475 1.2010 0.4724

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