GENERAL INFO

Title: /NO2_borane/CO_2CH2F TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446556
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H48CuF2N3O3
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: -3555.40527045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6793 9.5838 9.0393 14.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9781 -318.7311 -205.9376 14.4173 55.1298 -7.4017

JOB |

Energies

Energy Value Units
SCF Done: -3555.40527045 Eh
Zero-point correction 0.768093 Eh
Thermal correction to Energy 0.815134 Eh
Thermal correction to Enthalpy 0.816078 Eh
Thermal correction to Gibbs Free Energy 0.685150 Eh
Sum of electronic and zero-point Energies -3554.637178 Eh
Sum of electronic and thermal Energies -3554.590136 Eh
Sum of electronic and thermal Enthalpies -3554.589192 Eh
Sum of electronic and thermal Free Energies -3554.720121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6793 9.5838 9.0393 14.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9780 -318.7311 -205.9374 14.4173 55.1298 -7.4017

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