GENERAL INFO

Title: 000235645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.68715511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5680 -4.0581 -0.6163 4.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3243 -93.9177 -91.7963 7.0380 1.8928 -0.3994

JOB |

Energies

Energy Value Units
SCF Done: -1397.68716695 Eh
Zero-point correction 0.161512 Eh
Thermal correction to Energy 0.174413 Eh
Thermal correction to Enthalpy 0.175357 Eh
Thermal correction to Gibbs Free Energy 0.120483 Eh
Sum of electronic and zero-point Energies -1397.525655 Eh
Sum of electronic and thermal Energies -1397.512754 Eh
Sum of electronic and thermal Enthalpies -1397.511810 Eh
Sum of electronic and thermal Free Energies -1397.566684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1560 3.5390 0.0123 4.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3870 -87.5573 -91.8031 8.5950 -0.0181 -0.0329

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