GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446391
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C40H61BCuFN2O
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3511.86329109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0030 2.6536 5.9900 9.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6904 -287.2454 -222.7847 0.3984 56.4535 17.9536

JOB |

Energies

Energy Value Units
SCF Done: -3511.86329109 Eh
Zero-point correction 0.940418 Eh
Thermal correction to Energy 0.990569 Eh
Thermal correction to Enthalpy 0.991513 Eh
Thermal correction to Gibbs Free Energy 0.854557 Eh
Sum of electronic and zero-point Energies -3510.922873 Eh
Sum of electronic and thermal Energies -3510.872722 Eh
Sum of electronic and thermal Enthalpies -3510.871778 Eh
Sum of electronic and thermal Free Energies -3511.008734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0031 2.6536 5.9900 9.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6904 -287.2454 -222.7847 0.3984 56.4535 17.9536

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