GENERAL INFO

Title: /radicals I0_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337213
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H60NiP2
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3523.41217752 Eh
Zero-point correction 0.888762 Eh
Thermal correction to Energy 0.928590 Eh
Thermal correction to Enthalpy 0.929534 Eh
Thermal correction to Gibbs Free Energy 0.815337 Eh
Sum of electronic and zero-point Energies -3522.523415 Eh
Sum of electronic and thermal Energies -3522.483588 Eh
Sum of electronic and thermal Enthalpies -3522.482644 Eh
Sum of electronic and thermal Free Energies -3522.596840 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
39.3071 22.1730 22.7876 50.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
102.7362 -124.9150 -122.6204 181.3674 179.9705 105.2053

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