GENERAL INFO

Title: 000289954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClN3O2
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: -1586.68756661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 -0.0785 -0.6468 0.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8957 -173.5393 -155.1007 5.1998 -10.4887 11.4303

JOB |

Energies

Energy Value Units
SCF Done: -1586.68772051 Eh
Zero-point correction 0.391060 Eh
Thermal correction to Energy 0.415535 Eh
Thermal correction to Enthalpy 0.416479 Eh
Thermal correction to Gibbs Free Energy 0.335644 Eh
Sum of electronic and zero-point Energies -1586.296660 Eh
Sum of electronic and thermal Energies -1586.272186 Eh
Sum of electronic and thermal Enthalpies -1586.271241 Eh
Sum of electronic and thermal Free Energies -1586.352076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4962 0.1725 -0.6930 0.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8759 -175.9252 -154.5246 -4.7819 -5.3497 12.6085

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