GENERAL INFO

Title: 01_TS12_Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60057
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C55H42NiO3P2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3200.72244003 Eh
Zero-point correction 0.809114 Eh
Thermal correction to Energy 0.862212 Eh
Thermal correction to Enthalpy 0.863156 Eh
Thermal correction to Gibbs Free Energy 0.718048 Eh
Sum of electronic and zero-point Energies -3199.913326 Eh
Sum of electronic and thermal Energies -3199.860228 Eh
Sum of electronic and thermal Enthalpies -3199.859284 Eh
Sum of electronic and thermal Free Energies -3200.004392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2333 -6.5177 -0.3011 20.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.3721 -335.6925 -322.7954 -43.5825 5.7242 0.6163

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