GENERAL INFO

Title: 04_TS23i_Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60054
Program: Gaussian 16 AM64L-G16RevA.03
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: -3200.73756127 Eh
Zero-point correction 0.807880 Eh
Thermal correction to Energy 0.861217 Eh
Thermal correction to Enthalpy 0.862161 Eh
Thermal correction to Gibbs Free Energy 0.717382 Eh
Sum of electronic and zero-point Energies -3199.929681 Eh
Sum of electronic and thermal Energies -3199.876344 Eh
Sum of electronic and thermal Enthalpies -3199.875400 Eh
Sum of electronic and thermal Free Energies -3200.020179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1652 -4.6803 5.3144 14.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.6368 -332.9077 -332.8396 -11.6196 22.2457 3.0105

Report data Creative Commons License
This HTML file Creative Commons License