GENERAL INFO

Title: 000058239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 2 N 2 O 2
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: -1685.09074785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0506 1.6282 3.3730 7.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3667 -112.4063 -129.4171 -12.5253 -5.6975 -0.0809

JOB |

Energies

Energy Value Units
SCF Done: -1685.09069884 Eh
Zero-point correction 0.293768 Eh
Thermal correction to Energy 0.313864 Eh
Thermal correction to Enthalpy 0.314808 Eh
Thermal correction to Gibbs Free Energy 0.238912 Eh
Sum of electronic and zero-point Energies -1684.796931 Eh
Sum of electronic and thermal Energies -1684.776835 Eh
Sum of electronic and thermal Enthalpies -1684.775891 Eh
Sum of electronic and thermal Free Energies -1684.851787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1294 1.3687 -3.3230 7.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7156 -110.2492 -129.7100 8.2096 -3.2019 0.3369

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