GENERAL INFO

Title: 000291978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24ClN3O
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: -1550.76051144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4181 1.1102 1.2715 4.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0042 -146.7666 -165.1924 4.4929 5.5996 6.5665

JOB |

Energies

Energy Value Units
SCF Done: -1550.76046483 Eh
Zero-point correction 0.414742 Eh
Thermal correction to Energy 0.439292 Eh
Thermal correction to Enthalpy 0.440236 Eh
Thermal correction to Gibbs Free Energy 0.359016 Eh
Sum of electronic and zero-point Energies -1550.345723 Eh
Sum of electronic and thermal Energies -1550.321173 Eh
Sum of electronic and thermal Enthalpies -1550.320229 Eh
Sum of electronic and thermal Free Energies -1550.401449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4383 -1.1343 1.1766 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2135 -147.2533 -164.6911 4.8737 -4.6370 -6.7755

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