GENERAL INFO

Title: TS-3B-3C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C19H15N5O2Pt
Calculation type: Geometry optimization TS
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1275.55303382 Eh

Spin

S^2

S**2 before annihilation = 2.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6334 0.5910 -4.0866 4.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8643 -123.4678 -184.2280 -0.2329 27.8828 2.4879

JOB |

Energies

Energy Value Units
SCF Done: -1275.55303382 Eh
Zero-point correction 0.307125 Eh
Thermal correction to Energy 0.330508 Eh
Thermal correction to Enthalpy 0.331452 Eh
Thermal correction to Gibbs Free Energy 0.252087 Eh
Sum of electronic and zero-point Energies -1275.245909 Eh
Sum of electronic and thermal Energies -1275.222526 Eh
Sum of electronic and thermal Enthalpies -1275.221581 Eh
Sum of electronic and thermal Free Energies -1275.300947 Eh

Spin

S^2

S**2 before annihilation = 2.0144

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6334 0.5910 -4.0866 4.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8643 -123.4678 -184.2280 -0.2329 27.8828 2.4879

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