GENERAL INFO

Title: /NO2_borane/CO_2CH3 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446539
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H50CuN3O3
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3356.93436432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0560 6.1828 4.6209 10.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0025 -251.3110 -266.3352 9.8389 39.1850 2.4950

JOB |

Energies

Energy Value Units
SCF Done: -3356.93436432 Eh
Zero-point correction 0.787103 Eh
Thermal correction to Energy 0.832091 Eh
Thermal correction to Enthalpy 0.833035 Eh
Thermal correction to Gibbs Free Energy 0.707652 Eh
Sum of electronic and zero-point Energies -3356.147262 Eh
Sum of electronic and thermal Energies -3356.102274 Eh
Sum of electronic and thermal Enthalpies -3356.101329 Eh
Sum of electronic and thermal Free Energies -3356.226712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0560 6.1828 4.6209 10.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0025 -251.3110 -266.3352 9.8389 39.1851 2.4949

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