GENERAL INFO

Title: 17-Bis-C-I3-Ms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116435
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C57H66B2Br9Cu2N15
Calculation type: Single point Structure
Method(s): B3LYP - 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -26620.7292791 Eh
Zero-point correction 1.164315 Eh
Thermal correction to Energy 1.259843 Eh
Thermal correction to Enthalpy 1.260787 Eh
Thermal correction to Gibbs Free Energy 1.014989 Eh
Sum of electronic and zero-point Energies -26619.564964 Eh
Sum of electronic and thermal Energies -26619.469436 Eh
Sum of electronic and thermal Enthalpies -26619.468492 Eh
Sum of electronic and thermal Free Energies -26619.714290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3086 -8.4629 -1.5099 11.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-687.4690 -576.8581 -554.6794 -24.1659 -0.2390 39.4282

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