GENERAL INFO

Title: TOL_INTDiazo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C42H51BCuN9O
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: -2421.81281832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4749 -0.5404 4.5862 5.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.6419 -328.2519 -318.5171 2.1252 16.3791 1.6620

JOB |

Energies

Energy Value Units
SCF Done: -2421.81281832 Eh
Zero-point correction 0.866789 Eh
Thermal correction to Energy 0.922577 Eh
Thermal correction to Enthalpy 0.923521 Eh
Thermal correction to Gibbs Free Energy 0.775806 Eh
Sum of electronic and zero-point Energies -2420.946029 Eh
Sum of electronic and thermal Energies -2420.890241 Eh
Sum of electronic and thermal Enthalpies -2420.889297 Eh
Sum of electronic and thermal Free Energies -2421.037012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4749 -0.5404 4.5862 5.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.6419 -328.2519 -318.5171 2.1252 16.3791 1.6620

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