GENERAL INFO

Title: 18-CuMAC2-k0-TpBr3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116436
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C19H23BBr9CuN8
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: -24540.8994725 Eh
Zero-point correction 0.423487 Eh
Thermal correction to Energy 0.469280 Eh
Thermal correction to Enthalpy 0.470224 Eh
Thermal correction to Gibbs Free Energy 0.332028 Eh
Sum of electronic and zero-point Energies -24540.475985 Eh
Sum of electronic and thermal Energies -24540.430193 Eh
Sum of electronic and thermal Enthalpies -24540.429248 Eh
Sum of electronic and thermal Free Energies -24540.567445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6987 0.6650 8.9105 12.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.5570 -347.5619 -311.4275 -12.1124 -8.5518 15.1511

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