GENERAL INFO

Title: ortho-TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328097
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C27H26N4O6Pd
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: -1841.52592548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1629 4.4519 9.0246 10.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3567 -182.5322 -237.1280 -36.9339 26.6639 10.4088

JOB |

Energies

Energy Value Units
SCF Done: -1841.52592548 Eh
Zero-point correction 0.489531 Eh
Thermal correction to Energy 0.525533 Eh
Thermal correction to Enthalpy 0.526477 Eh
Thermal correction to Gibbs Free Energy 0.417575 Eh
Sum of electronic and zero-point Energies -1841.036394 Eh
Sum of electronic and thermal Energies -1841.000393 Eh
Sum of electronic and thermal Enthalpies -1840.999448 Eh
Sum of electronic and thermal Free Energies -1841.108350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1629 4.4519 9.0246 10.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3567 -182.5323 -237.1280 -36.9340 26.6638 10.4089

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