GENERAL INFO

Title: 000014728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1551.91390379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5483 0.8769 -3.3834 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3061 -154.5904 -170.7219 10.5119 -11.2149 2.7682

JOB |

Energies

Energy Value Units
SCF Done: -1551.91387841 Eh
Zero-point correction 0.434079 Eh
Thermal correction to Energy 0.460088 Eh
Thermal correction to Enthalpy 0.461032 Eh
Thermal correction to Gibbs Free Energy 0.376144 Eh
Sum of electronic and zero-point Energies -1551.479799 Eh
Sum of electronic and thermal Energies -1551.453790 Eh
Sum of electronic and thermal Enthalpies -1551.452846 Eh
Sum of electronic and thermal Free Energies -1551.537735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8649 -0.7503 -3.3477 3.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0147 -151.0858 -170.5529 5.4870 11.5696 -0.5695

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