GENERAL INFO

Title: 000013997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1550.72559589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7412 -2.7909 1.9089 3.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6362 -177.8385 -159.3095 10.1817 1.3745 7.7655

JOB |

Energies

Energy Value Units
SCF Done: -1550.72556202 Eh
Zero-point correction 0.414940 Eh
Thermal correction to Energy 0.437929 Eh
Thermal correction to Enthalpy 0.438873 Eh
Thermal correction to Gibbs Free Energy 0.361153 Eh
Sum of electronic and zero-point Energies -1550.310622 Eh
Sum of electronic and thermal Energies -1550.287633 Eh
Sum of electronic and thermal Enthalpies -1550.286689 Eh
Sum of electronic and thermal Free Energies -1550.364409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1858 1.4865 -3.1209 3.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7410 -161.0789 -171.1920 -10.2770 7.6245 10.5497

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