GENERAL INFO

Title: 000213631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24ClN3O
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: -1550.75895960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8997 -1.3550 -0.4464 2.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3997 -157.0892 -165.3818 -27.3637 13.0488 -2.2118

JOB |

Energies

Energy Value Units
SCF Done: -1550.75894491 Eh
Zero-point correction 0.416053 Eh
Thermal correction to Energy 0.440084 Eh
Thermal correction to Enthalpy 0.441028 Eh
Thermal correction to Gibbs Free Energy 0.357967 Eh
Sum of electronic and zero-point Energies -1550.342892 Eh
Sum of electronic and thermal Energies -1550.318861 Eh
Sum of electronic and thermal Enthalpies -1550.317917 Eh
Sum of electronic and thermal Free Energies -1550.400978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8478 1.4840 -0.1674 2.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4296 -160.3721 -167.1663 -25.2937 -13.7769 0.0801

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