GENERAL INFO

Title: 000242002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24ClN3O
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: -1588.78455168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0162 1.1495 -4.4597 4.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4622 -166.2604 -171.5085 -10.6255 11.3351 -8.2957

JOB |

Energies

Energy Value Units
SCF Done: -1588.78442825 Eh
Zero-point correction 0.415648 Eh
Thermal correction to Energy 0.441773 Eh
Thermal correction to Enthalpy 0.442717 Eh
Thermal correction to Gibbs Free Energy 0.354351 Eh
Sum of electronic and zero-point Energies -1588.368780 Eh
Sum of electronic and thermal Energies -1588.342655 Eh
Sum of electronic and thermal Enthalpies -1588.341711 Eh
Sum of electronic and thermal Free Energies -1588.430077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8876 1.7275 -4.2974 4.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9722 -165.4648 -173.7786 -12.5269 9.4065 -7.8128

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