GENERAL INFO

Title: 000162338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 N 3
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: -1474.42046994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1243 -0.8524 4.9786 6.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1235 -158.0048 -160.9838 -8.1240 -13.6770 -16.0720

JOB |

Energies

Energy Value Units
SCF Done: -1474.42031216 Eh
Zero-point correction 0.389456 Eh
Thermal correction to Energy 0.412333 Eh
Thermal correction to Enthalpy 0.413277 Eh
Thermal correction to Gibbs Free Energy 0.332020 Eh
Sum of electronic and zero-point Energies -1474.030857 Eh
Sum of electronic and thermal Energies -1474.007979 Eh
Sum of electronic and thermal Enthalpies -1474.007035 Eh
Sum of electronic and thermal Free Energies -1474.088292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5825 -0.3171 -5.4393 6.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8925 -162.8308 -152.7707 11.5886 -12.3182 14.1425

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