GENERAL INFO

Title: 000208614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 Cl 1 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: -1362.86337023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1853 -0.3110 -0.5657 2.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8173 -127.9922 -143.3750 -7.1029 8.1290 -10.3343

JOB |

Energies

Energy Value Units
SCF Done: -1362.86323608 Eh
Zero-point correction 0.425676 Eh
Thermal correction to Energy 0.450388 Eh
Thermal correction to Enthalpy 0.451332 Eh
Thermal correction to Gibbs Free Energy 0.368318 Eh
Sum of electronic and zero-point Energies -1362.437560 Eh
Sum of electronic and thermal Energies -1362.412848 Eh
Sum of electronic and thermal Enthalpies -1362.411904 Eh
Sum of electronic and thermal Free Energies -1362.494918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2207 0.2922 -0.4202 2.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5474 -125.6828 -147.3499 -12.7501 2.4279 1.6629

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