GENERAL INFO

Title: TOL_CuCO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C37H40BCuN6O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2060.38771653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 0.2997 0.1622 0.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6266 -266.8996 -272.7270 1.6147 7.0065 2.3600

JOB |

Energies

Energy Value Units
SCF Done: -2060.38771653 Eh
Zero-point correction 0.699050 Eh
Thermal correction to Energy 0.744805 Eh
Thermal correction to Enthalpy 0.745749 Eh
Thermal correction to Gibbs Free Energy 0.618007 Eh
Sum of electronic and zero-point Energies -2059.688667 Eh
Sum of electronic and thermal Energies -2059.642912 Eh
Sum of electronic and thermal Enthalpies -2059.641967 Eh
Sum of electronic and thermal Free Energies -2059.769710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 0.2997 0.1622 0.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6266 -266.8996 -272.7270 1.6147 7.0065 2.3600

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