GENERAL INFO

Title: os-C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29443
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 1

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: -1275.55942465 Eh

Spin

S^2

S**2 before annihilation = 1.0133

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3776 0.4059 -3.7293 3.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9863 -121.2696 -183.1933 -2.1890 29.4340 4.2799

JOB |

Energies

Energy Value Units
SCF Done: -1275.55942465 Eh
Zero-point correction 0.307601 Eh
Thermal correction to Energy 0.331539 Eh
Thermal correction to Enthalpy 0.332483 Eh
Thermal correction to Gibbs Free Energy 0.253942 Eh
Sum of electronic and zero-point Energies -1275.251824 Eh
Sum of electronic and thermal Energies -1275.227885 Eh
Sum of electronic and thermal Enthalpies -1275.226941 Eh
Sum of electronic and thermal Free Energies -1275.305482 Eh

Spin

S^2

S**2 before annihilation = 1.0133

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3776 0.4059 -3.7293 3.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9863 -121.2696 -183.1933 -2.1890 29.4340 4.2799

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