GENERAL INFO

Title: /NO2_borane/CO_2CH3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446540
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H50CuN3O3
Calculation type: Geometry optimization TS
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3356.85385611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4723 5.4073 6.1422 9.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0489 -283.6763 -207.5575 17.7144 51.7863 -3.6479

JOB |

Energies

Energy Value Units
SCF Done: -3356.85385611 Eh
Zero-point correction 0.781927 Eh
Thermal correction to Energy 0.827460 Eh
Thermal correction to Enthalpy 0.828404 Eh
Thermal correction to Gibbs Free Energy 0.701852 Eh
Sum of electronic and zero-point Energies -3356.071930 Eh
Sum of electronic and thermal Energies -3356.026396 Eh
Sum of electronic and thermal Enthalpies -3356.025452 Eh
Sum of electronic and thermal Free Energies -3356.152005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4722 5.4073 6.1422 9.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0490 -283.6764 -207.5575 17.7144 51.7863 -3.6479

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