GENERAL INFO

Title: M-13-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327953
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fjermestad, Torstein
Formula: C43H64Cl3HfN2O4
Calculation type: Single point Structure
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 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: -3514.75088033 Eh
Zero-point correction 1.012288 Eh
Thermal correction to Energy 1.070355 Eh
Thermal correction to Enthalpy 1.071299 Eh
Thermal correction to Gibbs Free Energy 0.918154 Eh
Sum of electronic and zero-point Energies -3513.738592 Eh
Sum of electronic and thermal Energies -3513.680526 Eh
Sum of electronic and thermal Enthalpies -3513.679582 Eh
Sum of electronic and thermal Free Energies -3513.832726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5001 -6.5838 -15.7469 23.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.9051 -395.6563 -388.6916 17.7898 25.8909 -26.9568

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