GENERAL INFO

Title: 000267698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClN3O
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: -1473.39308749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9988 -0.3200 5.2938 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3649 -149.7484 -144.6324 1.4282 6.6313 -0.1592

JOB |

Energies

Energy Value Units
SCF Done: -1473.39304821 Eh
Zero-point correction 0.378481 Eh
Thermal correction to Energy 0.400499 Eh
Thermal correction to Enthalpy 0.401443 Eh
Thermal correction to Gibbs Free Energy 0.324747 Eh
Sum of electronic and zero-point Energies -1473.014567 Eh
Sum of electronic and thermal Energies -1472.992549 Eh
Sum of electronic and thermal Enthalpies -1472.991605 Eh
Sum of electronic and thermal Free Energies -1473.068301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1128 0.9605 5.1700 5.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4313 -149.5026 -143.9987 -0.4818 -4.0254 0.2431

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