GENERAL INFO

Title: 000234059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22ClN3O
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: -1321.14131941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6535 -1.8702 -1.2779 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5295 -119.8510 -135.6552 -3.8165 1.3681 1.4664

JOB |

Energies

Energy Value Units
SCF Done: -1321.14131994 Eh
Zero-point correction 0.354842 Eh
Thermal correction to Energy 0.375897 Eh
Thermal correction to Enthalpy 0.376841 Eh
Thermal correction to Gibbs Free Energy 0.299392 Eh
Sum of electronic and zero-point Energies -1320.786477 Eh
Sum of electronic and thermal Energies -1320.765423 Eh
Sum of electronic and thermal Enthalpies -1320.764479 Eh
Sum of electronic and thermal Free Energies -1320.841928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7415 2.1084 0.7504 2.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2666 -120.5647 -135.1161 -1.7945 -2.5717 -2.5413

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