GENERAL INFO

Title: 11-TpMsCuMAC-NCMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116429
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C43H54BCuN8
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: -2331.70529391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7029 -3.2188 -6.3266 9.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7038 -292.1657 -319.6920 -8.1553 -16.4078 -1.4000

JOB |

Energies

Energy Value Units
SCF Done: -2331.70529391 Eh
Zero-point correction 0.895431 Eh
Thermal correction to Energy 0.952733 Eh
Thermal correction to Enthalpy 0.953677 Eh
Thermal correction to Gibbs Free Energy 0.798981 Eh
Sum of electronic and zero-point Energies -2330.809863 Eh
Sum of electronic and thermal Energies -2330.752561 Eh
Sum of electronic and thermal Enthalpies -2330.751617 Eh
Sum of electronic and thermal Free Energies -2330.906313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7029 -3.2188 -6.3266 9.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7038 -292.1657 -319.6920 -8.1553 -16.4078 -1.4000

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