GENERAL INFO

Title: 3Bbis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C19H15N5O2Pt
Calculation type: Geometry optimization Minimum
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: -1275.55379673 Eh

Spin

S^2

S**2 before annihilation = 2.0212

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 0.3628 5.4520 5.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7440 -141.5016 -151.6079 -2.7380 -22.3213 -0.8428

JOB |

Energies

Energy Value Units
SCF Done: -1275.55379673 Eh
Zero-point correction 0.310380 Eh
Thermal correction to Energy 0.333050 Eh
Thermal correction to Enthalpy 0.333994 Eh
Thermal correction to Gibbs Free Energy 0.257304 Eh
Sum of electronic and zero-point Energies -1275.243417 Eh
Sum of electronic and thermal Energies -1275.220747 Eh
Sum of electronic and thermal Enthalpies -1275.219803 Eh
Sum of electronic and thermal Free Energies -1275.296493 Eh

Spin

S^2

S**2 before annihilation = 2.0212

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 0.3628 5.4520 5.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7440 -141.5016 -151.6079 -2.7380 -22.3213 -0.8428

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