GENERAL INFO

Title: 13-Bis-C-I1-Ms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116431
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: -26620.7199403 Eh
Zero-point correction 1.163563 Eh
Thermal correction to Energy 1.259026 Eh
Thermal correction to Enthalpy 1.259971 Eh
Thermal correction to Gibbs Free Energy 1.015382 Eh
Sum of electronic and zero-point Energies -26619.556378 Eh
Sum of electronic and thermal Energies -26619.460914 Eh
Sum of electronic and thermal Enthalpies -26619.459970 Eh
Sum of electronic and thermal Free Energies -26619.704558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6471 5.0615 5.7049 8.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-656.4992 -586.4062 -548.3768 16.6300 42.5557 -9.9666

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