GENERAL INFO

Title: MECP-B-3B-singlet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C19H15N5O2Pt
Calculation type: Single point Structure
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1275.55704755 Eh
Zero-point correction 0.308114 Eh
Thermal correction to Energy 0.328413 Eh
Thermal correction to Enthalpy 0.329357 Eh
Thermal correction to Gibbs Free Energy 0.259583 Eh
Sum of electronic and zero-point Energies -1275.248933 Eh
Sum of electronic and thermal Energies -1275.228634 Eh
Sum of electronic and thermal Enthalpies -1275.227690 Eh
Sum of electronic and thermal Free Energies -1275.297464 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6503 -0.2824 -1.4127 7.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1418 -118.1602 -158.4876 -0.7350 1.4280 -2.4665

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