GENERAL INFO

Title: 000215399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26ClN3O
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: -1590.01915417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1953 -4.0081 2.8636 5.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1209 -171.9828 -166.4146 10.2487 1.0910 -7.4110

JOB |

Energies

Energy Value Units
SCF Done: -1590.01916637 Eh
Zero-point correction 0.442753 Eh
Thermal correction to Energy 0.468833 Eh
Thermal correction to Enthalpy 0.469777 Eh
Thermal correction to Gibbs Free Energy 0.381220 Eh
Sum of electronic and zero-point Energies -1589.576413 Eh
Sum of electronic and thermal Energies -1589.550333 Eh
Sum of electronic and thermal Enthalpies -1589.549389 Eh
Sum of electronic and thermal Free Energies -1589.637946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1366 4.2196 2.6144 5.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5049 -171.3753 -166.4836 10.9587 0.6356 7.2095

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