GENERAL INFO

Title: 000277561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24ClN3O
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: -1512.68455588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7189 -3.6865 -0.6831 6.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6806 -139.9349 -163.5293 3.9767 -2.9933 2.7678

JOB |

Energies

Energy Value Units
SCF Done: -1512.68455446 Eh
Zero-point correction 0.404126 Eh
Thermal correction to Energy 0.430088 Eh
Thermal correction to Enthalpy 0.431033 Eh
Thermal correction to Gibbs Free Energy 0.345274 Eh
Sum of electronic and zero-point Energies -1512.280429 Eh
Sum of electronic and thermal Energies -1512.254466 Eh
Sum of electronic and thermal Enthalpies -1512.253522 Eh
Sum of electronic and thermal Free Energies -1512.339280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6285 3.8219 -0.6900 6.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5523 -139.9506 -163.3985 4.1223 3.3583 -3.7866

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