GENERAL INFO

Title: 000292356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2N3
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: -1742.25529636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9232 -0.8908 -0.0753 7.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6923 -139.0067 -148.9738 13.5844 1.6709 2.0049

JOB |

Energies

Energy Value Units
SCF Done: -1742.25529792 Eh
Zero-point correction 0.322965 Eh
Thermal correction to Energy 0.345208 Eh
Thermal correction to Enthalpy 0.346152 Eh
Thermal correction to Gibbs Free Energy 0.267641 Eh
Sum of electronic and zero-point Energies -1741.932332 Eh
Sum of electronic and thermal Energies -1741.910090 Eh
Sum of electronic and thermal Enthalpies -1741.909146 Eh
Sum of electronic and thermal Free Energies -1741.987657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9164 -0.9278 -0.2375 7.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9687 -138.3232 -149.3121 -14.8130 -1.4847 0.0716

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