GENERAL INFO

Title: ortho-TS2-HD-Ph-OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322281
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C28H28N4O7Pd
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: -1955.94906373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6020 2.4284 10.1523 10.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.8844 -174.1602 -243.7179 4.9854 21.2275 4.9303

JOB |

Energies

Energy Value Units
SCF Done: -1955.94906373 Eh
Zero-point correction 0.521923 Eh
Thermal correction to Energy 0.560509 Eh
Thermal correction to Enthalpy 0.561453 Eh
Thermal correction to Gibbs Free Energy 0.447219 Eh
Sum of electronic and zero-point Energies -1955.427141 Eh
Sum of electronic and thermal Energies -1955.388555 Eh
Sum of electronic and thermal Enthalpies -1955.387611 Eh
Sum of electronic and thermal Free Energies -1955.501845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6020 2.4284 10.1523 10.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.8842 -174.1602 -243.7179 4.9854 21.2274 4.9302

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