GENERAL INFO

Title: 000216672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClN3O
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: -1511.44290648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7982 -2.3594 -1.5640 3.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2671 -157.9295 -155.1387 -0.9058 -2.7758 -6.5978

JOB |

Energies

Energy Value Units
SCF Done: -1511.44276866 Eh
Zero-point correction 0.385451 Eh
Thermal correction to Energy 0.408576 Eh
Thermal correction to Enthalpy 0.409520 Eh
Thermal correction to Gibbs Free Energy 0.329423 Eh
Sum of electronic and zero-point Energies -1511.057317 Eh
Sum of electronic and thermal Energies -1511.034193 Eh
Sum of electronic and thermal Enthalpies -1511.033249 Eh
Sum of electronic and thermal Free Energies -1511.113345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3021 3.1669 0.7136 3.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3134 -160.5840 -152.2722 5.1906 2.7437 -4.7945

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