GENERAL INFO

Title: 000274908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClN3
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: -1436.33715101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8236 1.8269 2.3047 6.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7361 -149.3835 -151.9259 8.0297 8.7570 5.3824

JOB |

Energies

Energy Value Units
SCF Done: -1436.33712005 Eh
Zero-point correction 0.382015 Eh
Thermal correction to Energy 0.403332 Eh
Thermal correction to Enthalpy 0.404276 Eh
Thermal correction to Gibbs Free Energy 0.329819 Eh
Sum of electronic and zero-point Energies -1435.955105 Eh
Sum of electronic and thermal Energies -1435.933788 Eh
Sum of electronic and thermal Enthalpies -1435.932844 Eh
Sum of electronic and thermal Free Energies -1436.007301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5945 2.9119 -1.6677 6.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6693 -147.5217 -155.5302 -10.8229 5.9220 -2.5971

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