GENERAL INFO

Title: 2_MECP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 16 H 15 N 4 O 2 Pt 1
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: 1 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1106.39879482 Eh
Zero-point correction 0.282307 Eh
Thermal correction to Energy 0.301454 Eh
Thermal correction to Enthalpy 0.302398 Eh
Thermal correction to Gibbs Free Energy 0.234536 Eh
Sum of electronic and zero-point Energies -1106.116487 Eh
Sum of electronic and thermal Energies -1106.097341 Eh
Sum of electronic and thermal Enthalpies -1106.096397 Eh
Sum of electronic and thermal Free Energies -1106.164259 Eh

Spin

S^2

S**2 before annihilation = 2.0134

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.2944 0.3440 1.1335 21.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0739 -57.1337 -157.9616 4.5756 -6.2850 1.4729

Report data Creative Commons License
This HTML file Creative Commons License