GENERAL INFO

Title: 000211537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24ClN3O3
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: -1739.03944288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4628 5.2583 -0.3347 5.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9156 -166.3731 -182.7354 2.5992 -7.1232 -3.3305

JOB |

Energies

Energy Value Units
SCF Done: -1739.03939365 Eh
Zero-point correction 0.427377 Eh
Thermal correction to Energy 0.454781 Eh
Thermal correction to Enthalpy 0.455726 Eh
Thermal correction to Gibbs Free Energy 0.364425 Eh
Sum of electronic and zero-point Energies -1738.612017 Eh
Sum of electronic and thermal Energies -1738.584612 Eh
Sum of electronic and thermal Enthalpies -1738.583668 Eh
Sum of electronic and thermal Free Energies -1738.674969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0964 4.8514 -0.2219 5.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1792 -170.3243 -183.5726 14.5398 -8.6982 -0.3706

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