GENERAL INFO

Title: 000118034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 N 2 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: -1306.34631254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5507 -0.7598 3.1630 5.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8575 -135.7751 -124.5598 3.6823 -0.0373 -4.4814

JOB |

Energies

Energy Value Units
SCF Done: -1306.34626551 Eh
Zero-point correction 0.388000 Eh
Thermal correction to Energy 0.409781 Eh
Thermal correction to Enthalpy 0.410726 Eh
Thermal correction to Gibbs Free Energy 0.336369 Eh
Sum of electronic and zero-point Energies -1305.958266 Eh
Sum of electronic and thermal Energies -1305.936484 Eh
Sum of electronic and thermal Enthalpies -1305.935540 Eh
Sum of electronic and thermal Free Energies -1306.009896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4102 0.2802 3.4297 5.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7878 -135.3518 -124.6809 2.9547 0.6401 4.3820

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