GENERAL INFO

Title: /CN_borane/CO_2CF3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446674
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H44CuF6N3O
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: -3840.25069755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5429 4.2310 5.0250 13.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8068 -325.6252 -222.2470 -6.7360 57.4644 8.5012

JOB |

Energies

Energy Value Units
SCF Done: -3840.25069755 Eh
Zero-point correction 0.731327 Eh
Thermal correction to Energy 0.780436 Eh
Thermal correction to Enthalpy 0.781380 Eh
Thermal correction to Gibbs Free Energy 0.645963 Eh
Sum of electronic and zero-point Energies -3839.519370 Eh
Sum of electronic and thermal Energies -3839.470262 Eh
Sum of electronic and thermal Enthalpies -3839.469318 Eh
Sum of electronic and thermal Free Energies -3839.604734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5428 4.2310 5.0250 13.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8068 -325.6253 -222.2469 -6.7361 57.4642 8.5014

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