GENERAL INFO

Title: 000246033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl2NO
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: -1477.34327326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7470 -1.0480 -0.6641 1.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8818 -118.3443 -100.7780 6.8428 3.2438 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1477.34325761 Eh
Zero-point correction 0.241089 Eh
Thermal correction to Energy 0.257268 Eh
Thermal correction to Enthalpy 0.258212 Eh
Thermal correction to Gibbs Free Energy 0.194079 Eh
Sum of electronic and zero-point Energies -1477.102169 Eh
Sum of electronic and thermal Energies -1477.085990 Eh
Sum of electronic and thermal Enthalpies -1477.085046 Eh
Sum of electronic and thermal Free Energies -1477.149178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8166 -0.9876 -0.6749 1.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5783 -117.4576 -100.6855 6.9120 3.3868 -0.0811

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