GENERAL INFO

Title: 000185232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 2 N 3 O 1
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: -1665.23153456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5107 3.7120 -0.3093 5.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9419 -117.3740 -131.1526 0.2870 -4.9401 2.6291

JOB |

Energies

Energy Value Units
SCF Done: -1665.23153528 Eh
Zero-point correction 0.305464 Eh
Thermal correction to Energy 0.326707 Eh
Thermal correction to Enthalpy 0.327651 Eh
Thermal correction to Gibbs Free Energy 0.251203 Eh
Sum of electronic and zero-point Energies -1664.926071 Eh
Sum of electronic and thermal Energies -1664.904828 Eh
Sum of electronic and thermal Enthalpies -1664.903884 Eh
Sum of electronic and thermal Free Energies -1664.980332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6359 -3.5652 0.1226 5.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1623 -117.4757 -131.2081 -3.2492 5.1477 3.2543

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