GENERAL INFO

Title: 000274606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18ClN3
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: -1471.98057981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5033 3.1741 -0.1260 7.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3934 -146.2308 -167.2438 -9.3762 0.9888 -0.6658

JOB |

Energies

Energy Value Units
SCF Done: -1471.98056259 Eh
Zero-point correction 0.340752 Eh
Thermal correction to Energy 0.363299 Eh
Thermal correction to Enthalpy 0.364243 Eh
Thermal correction to Gibbs Free Energy 0.286853 Eh
Sum of electronic and zero-point Energies -1471.639810 Eh
Sum of electronic and thermal Energies -1471.617263 Eh
Sum of electronic and thermal Enthalpies -1471.616319 Eh
Sum of electronic and thermal Free Energies -1471.693709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2671 3.6204 0.0026 7.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3771 -143.9104 -167.2695 -12.9268 -0.0855 -0.0136

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