GENERAL INFO

Title: ortho-TS2-HD-Ph-CH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322284
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C28H28N4O6Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -1880.80979498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4745 3.8377 9.4942 10.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6644 -179.8956 -240.3289 -18.0677 23.6706 8.3507

JOB |

Energies

Energy Value Units
SCF Done: -1880.80979498 Eh
Zero-point correction 0.516439 Eh
Thermal correction to Energy 0.554398 Eh
Thermal correction to Enthalpy 0.555342 Eh
Thermal correction to Gibbs Free Energy 0.441687 Eh
Sum of electronic and zero-point Energies -1880.293356 Eh
Sum of electronic and thermal Energies -1880.255397 Eh
Sum of electronic and thermal Enthalpies -1880.254453 Eh
Sum of electronic and thermal Free Energies -1880.368108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4745 3.8377 9.4942 10.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6644 -179.8956 -240.3289 -18.0677 23.6706 8.3506

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