GENERAL INFO

Title: TS2T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472150
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C55H50NOP2Pd
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3061.85303979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6669 -0.3433 -6.4139 7.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.1806 -316.0312 -308.3176 -16.4132 15.4912 -7.2759

JOB |

Energies

Energy Value Units
SCF Done: -3061.85303979 Eh
Zero-point correction 0.899916 Eh
Thermal correction to Energy 0.954420 Eh
Thermal correction to Enthalpy 0.955364 Eh
Thermal correction to Gibbs Free Energy 0.805214 Eh
Sum of electronic and zero-point Energies -3060.953123 Eh
Sum of electronic and thermal Energies -3060.898620 Eh
Sum of electronic and thermal Enthalpies -3060.897676 Eh
Sum of electronic and thermal Free Energies -3061.047826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6670 -0.3433 -6.4139 7.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.1808 -316.0312 -308.3176 -16.4132 15.4912 -7.2759

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