GENERAL INFO

Title: 000211554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClN3O2
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: -1624.65099807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5337 2.8589 -0.7987 3.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7734 -149.7351 -169.5966 0.9756 -6.4730 -5.9449

JOB |

Energies

Energy Value Units
SCF Done: -1624.65098664 Eh
Zero-point correction 0.396086 Eh
Thermal correction to Energy 0.420684 Eh
Thermal correction to Enthalpy 0.421628 Eh
Thermal correction to Gibbs Free Energy 0.337548 Eh
Sum of electronic and zero-point Energies -1624.254901 Eh
Sum of electronic and thermal Energies -1624.230303 Eh
Sum of electronic and thermal Enthalpies -1624.229358 Eh
Sum of electronic and thermal Free Energies -1624.313439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9139 -2.3773 -1.0431 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0563 -150.3309 -171.0609 -3.2563 6.0126 6.9842

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