GENERAL INFO

Title: 000225372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Cl2NO
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: -1284.71206504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5844 -1.2532 -2.8342 4.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0239 -81.0839 -76.5432 -1.5412 0.8835 2.0335

JOB |

Energies

Energy Value Units
SCF Done: -1284.71202329 Eh
Zero-point correction 0.165926 Eh
Thermal correction to Energy 0.178367 Eh
Thermal correction to Enthalpy 0.179311 Eh
Thermal correction to Gibbs Free Energy 0.124833 Eh
Sum of electronic and zero-point Energies -1284.546097 Eh
Sum of electronic and thermal Energies -1284.533656 Eh
Sum of electronic and thermal Enthalpies -1284.532712 Eh
Sum of electronic and thermal Free Energies -1284.587190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4179 0.6806 -3.1583 4.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3048 -81.7181 -76.5952 -1.6181 -1.9671 -0.7424

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