GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446326
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C40H58BCuFN3
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: -3489.57932680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6138 -1.1974 7.6267 12.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6672 -312.2071 -205.7997 13.5345 66.2047 10.3565

JOB |

Energies

Energy Value Units
SCF Done: -3489.57932680 Eh
Zero-point correction 0.907488 Eh
Thermal correction to Energy 0.956376 Eh
Thermal correction to Enthalpy 0.957320 Eh
Thermal correction to Gibbs Free Energy 0.824858 Eh
Sum of electronic and zero-point Energies -3488.671839 Eh
Sum of electronic and thermal Energies -3488.622951 Eh
Sum of electronic and thermal Enthalpies -3488.622006 Eh
Sum of electronic and thermal Free Energies -3488.754469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6138 -1.1974 7.6267 12.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6672 -312.2072 -205.7998 13.5345 66.2047 10.3565

Report data Creative Commons License
This HTML file Creative Commons License