GENERAL INFO

Title: 000037344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 2 N 1 O 1
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: -1245.44224102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3388 0.7529 0.8726 2.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0730 -78.6402 -65.0280 -5.5289 -2.2373 -1.1196

JOB |

Energies

Energy Value Units
SCF Done: -1245.44221855 Eh
Zero-point correction 0.139163 Eh
Thermal correction to Energy 0.149917 Eh
Thermal correction to Enthalpy 0.150861 Eh
Thermal correction to Gibbs Free Energy 0.099928 Eh
Sum of electronic and zero-point Energies -1245.303056 Eh
Sum of electronic and thermal Energies -1245.292301 Eh
Sum of electronic and thermal Enthalpies -1245.291357 Eh
Sum of electronic and thermal Free Energies -1245.342290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3172 -0.7956 0.8921 2.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8945 -79.4862 -65.1586 -6.5328 2.3165 2.3020

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