GENERAL INFO

Title: 000208605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 Cl 1 N 3
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: -1362.61739290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7514 0.9366 1.0180 6.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3875 -142.4520 -147.1327 -1.8029 4.9756 -0.1438

JOB |

Energies

Energy Value Units
SCF Done: -1362.61744600 Eh
Zero-point correction 0.414814 Eh
Thermal correction to Energy 0.437395 Eh
Thermal correction to Enthalpy 0.438339 Eh
Thermal correction to Gibbs Free Energy 0.361396 Eh
Sum of electronic and zero-point Energies -1362.202632 Eh
Sum of electronic and thermal Energies -1362.180051 Eh
Sum of electronic and thermal Enthalpies -1362.179107 Eh
Sum of electronic and thermal Free Energies -1362.256050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7614 -0.4612 1.2488 6.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4079 -142.6776 -147.5007 -5.2406 -5.7121 -0.6020

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