GENERAL INFO

Title: 58-TpiPr2Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116475
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C27H46BCuN6
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: -1607.64244494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 -0.1162 0.0923 0.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7157 -212.9941 -214.3249 4.6425 1.2928 0.8297

JOB |

Energies

Energy Value Units
SCF Done: -1607.64244494 Eh
Zero-point correction 0.707822 Eh
Thermal correction to Energy 0.747723 Eh
Thermal correction to Enthalpy 0.748667 Eh
Thermal correction to Gibbs Free Energy 0.634813 Eh
Sum of electronic and zero-point Energies -1606.934623 Eh
Sum of electronic and thermal Energies -1606.894722 Eh
Sum of electronic and thermal Enthalpies -1606.893777 Eh
Sum of electronic and thermal Free Energies -1607.007632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 -0.1162 0.0923 0.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7156 -212.9940 -214.3249 4.6425 1.2928 0.8297

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