GENERAL INFO

Title: 000234296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2NO2
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: -1591.72042060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5036 1.6179 0.3412 2.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6613 -125.8654 -115.9085 -2.8563 -1.1536 3.6444

JOB |

Energies

Energy Value Units
SCF Done: -1591.72045031 Eh
Zero-point correction 0.272147 Eh
Thermal correction to Energy 0.291038 Eh
Thermal correction to Enthalpy 0.291982 Eh
Thermal correction to Gibbs Free Energy 0.222402 Eh
Sum of electronic and zero-point Energies -1591.448303 Eh
Sum of electronic and thermal Energies -1591.429412 Eh
Sum of electronic and thermal Enthalpies -1591.428468 Eh
Sum of electronic and thermal Free Energies -1591.498048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5261 -1.5893 0.3734 2.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3400 -125.9280 -115.6683 -2.1294 1.0474 -3.3828

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