GENERAL INFO

Title: 000242707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9Cl2NO
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: -1245.45010324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5697 0.7014 -1.6507 3.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2253 -73.2050 -69.6545 -0.5473 1.8663 2.4082

JOB |

Energies

Energy Value Units
SCF Done: -1245.45011730 Eh
Zero-point correction 0.138231 Eh
Thermal correction to Energy 0.148329 Eh
Thermal correction to Enthalpy 0.149273 Eh
Thermal correction to Gibbs Free Energy 0.100825 Eh
Sum of electronic and zero-point Energies -1245.311886 Eh
Sum of electronic and thermal Energies -1245.301788 Eh
Sum of electronic and thermal Enthalpies -1245.300844 Eh
Sum of electronic and thermal Free Energies -1245.349292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9633 -0.4963 -2.3912 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6834 -69.5512 -73.4733 0.2633 4.2250 2.2855

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