GENERAL INFO

Title: 15-Bis-C-I2-Ms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116433
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C57H66B2Br9Cu2N15
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -26620.7248548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2390 -9.4320 -1.5116 10.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.8748 -573.8184 -567.3198 -27.5013 -7.6184 36.9835

JOB |

Energies

Energy Value Units
SCF Done: -26620.7248548 Eh
Zero-point correction 1.164399 Eh
Thermal correction to Energy 1.259617 Eh
Thermal correction to Enthalpy 1.260561 Eh
Thermal correction to Gibbs Free Energy 1.017962 Eh
Sum of electronic and zero-point Energies -26619.560455 Eh
Sum of electronic and thermal Energies -26619.465238 Eh
Sum of electronic and thermal Enthalpies -26619.464293 Eh
Sum of electronic and thermal Free Energies -26619.706893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2390 -9.4320 -1.5116 10.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.8748 -573.8182 -567.3196 -27.5012 -7.6183 36.9835

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