GENERAL INFO

Title: 000279604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175314
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: -1550.73422652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6598 0.3564 -0.1002 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5735 -165.5090 -172.0167 -25.9354 3.2897 3.7228

JOB |

Energies

Energy Value Units
SCF Done: -1550.73422915 Eh
Zero-point correction 0.410913 Eh
Thermal correction to Energy 0.437005 Eh
Thermal correction to Enthalpy 0.437950 Eh
Thermal correction to Gibbs Free Energy 0.350643 Eh
Sum of electronic and zero-point Energies -1550.323316 Eh
Sum of electronic and thermal Energies -1550.297224 Eh
Sum of electronic and thermal Enthalpies -1550.296279 Eh
Sum of electronic and thermal Free Energies -1550.383586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6487 -0.4105 -0.0687 1.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5937 -167.1345 -172.0212 -26.8341 -3.2079 -2.9813

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