GENERAL INFO

Title: 000215779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO
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: -1667.62534745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9864 -2.1218 0.6724 2.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2639 -124.4318 -135.3340 3.9460 0.8839 1.0548

JOB |

Energies

Energy Value Units
SCF Done: -1667.62537234 Eh
Zero-point correction 0.269256 Eh
Thermal correction to Energy 0.287746 Eh
Thermal correction to Enthalpy 0.288690 Eh
Thermal correction to Gibbs Free Energy 0.220038 Eh
Sum of electronic and zero-point Energies -1667.356116 Eh
Sum of electronic and thermal Energies -1667.337627 Eh
Sum of electronic and thermal Enthalpies -1667.336683 Eh
Sum of electronic and thermal Free Energies -1667.405334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8949 1.6155 -1.5861 2.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4506 -133.8533 -125.5615 0.1732 -2.8569 -4.1038

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