GENERAL INFO

Title: 000225326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl2NO
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: -1398.84457430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6821 3.2663 -0.4210 6.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8293 -100.1839 -90.4327 -6.6185 0.3345 1.3533

JOB |

Energies

Energy Value Units
SCF Done: -1398.84460510 Eh
Zero-point correction 0.182760 Eh
Thermal correction to Energy 0.195914 Eh
Thermal correction to Enthalpy 0.196858 Eh
Thermal correction to Gibbs Free Energy 0.142764 Eh
Sum of electronic and zero-point Energies -1398.661846 Eh
Sum of electronic and thermal Energies -1398.648691 Eh
Sum of electronic and thermal Enthalpies -1398.647747 Eh
Sum of electronic and thermal Free Energies -1398.701841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3789 -3.7594 0.2637 6.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8749 -98.2908 -90.4637 9.7224 -0.2685 1.5969

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