GENERAL INFO

Title: 000299320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19Cl2N3O2
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: -1664.30363796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5836 0.4378 -1.3287 5.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0864 -154.2533 -120.1795 6.2260 2.4944 -6.1013

JOB |

Energies

Energy Value Units
SCF Done: -1664.30360702 Eh
Zero-point correction 0.298888 Eh
Thermal correction to Energy 0.319868 Eh
Thermal correction to Enthalpy 0.320812 Eh
Thermal correction to Gibbs Free Energy 0.244251 Eh
Sum of electronic and zero-point Energies -1664.004719 Eh
Sum of electronic and thermal Energies -1663.983739 Eh
Sum of electronic and thermal Enthalpies -1663.982795 Eh
Sum of electronic and thermal Free Energies -1664.059356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6668 0.2496 0.9769 5.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1502 -155.2873 -118.9924 -6.2122 1.5378 1.7588

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