GENERAL INFO

Title: TOL_CU
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C36H40BCuN6
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: -1947.02306159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0555 -0.0271 0.8198 0.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9762 -260.5938 -245.5612 -0.1341 -0.1962 -0.1307

JOB |

Energies

Energy Value Units
SCF Done: -1947.02306159 Eh
Zero-point correction 0.690067 Eh
Thermal correction to Energy 0.733531 Eh
Thermal correction to Enthalpy 0.734475 Eh
Thermal correction to Gibbs Free Energy 0.611613 Eh
Sum of electronic and zero-point Energies -1946.332995 Eh
Sum of electronic and thermal Energies -1946.289530 Eh
Sum of electronic and thermal Enthalpies -1946.288586 Eh
Sum of electronic and thermal Free Energies -1946.411448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0555 -0.0271 0.8198 0.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9762 -260.5938 -245.5612 -0.1341 -0.1962 -0.1307

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