GENERAL INFO

Title: meta-TS2-HD-Ph-OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322297
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: -1955.96160155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4211 -2.8178 9.1477 17.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1403 -216.6020 -274.4212 2.6673 -18.4879 3.6946

JOB |

Energies

Energy Value Units
SCF Done: -1955.96160155 Eh
Zero-point correction 0.522262 Eh
Thermal correction to Energy 0.560144 Eh
Thermal correction to Enthalpy 0.561088 Eh
Thermal correction to Gibbs Free Energy 0.452749 Eh
Sum of electronic and zero-point Energies -1955.439340 Eh
Sum of electronic and thermal Energies -1955.401458 Eh
Sum of electronic and thermal Enthalpies -1955.400513 Eh
Sum of electronic and thermal Free Energies -1955.508853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4211 -2.8178 9.1477 17.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1403 -216.6019 -274.4212 2.6673 -18.4879 3.6946

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