GENERAL INFO

Title: 000207161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClN3O2
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: -1433.17796708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6682 -1.2885 1.1340 4.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6406 -143.0937 -138.8051 8.2074 -3.3963 -7.2629

JOB |

Energies

Energy Value Units
SCF Done: -1433.17795018 Eh
Zero-point correction 0.343781 Eh
Thermal correction to Energy 0.365329 Eh
Thermal correction to Enthalpy 0.366274 Eh
Thermal correction to Gibbs Free Energy 0.290083 Eh
Sum of electronic and zero-point Energies -1432.834169 Eh
Sum of electronic and thermal Energies -1432.812621 Eh
Sum of electronic and thermal Enthalpies -1432.811677 Eh
Sum of electronic and thermal Free Energies -1432.887867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5705 -1.6348 -0.9884 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0827 -138.4722 -142.4250 -8.2174 -1.0458 8.1576

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