GENERAL INFO

Title: ortho-TS2-HD-CH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322286
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C22H24N4O6Pd
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: -1649.93479209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2728 2.7184 9.3815 10.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1647 -188.4440 -216.8578 -54.8010 23.5104 15.5696

JOB |

Energies

Energy Value Units
SCF Done: -1649.93479209 Eh
Zero-point correction 0.435551 Eh
Thermal correction to Energy 0.469100 Eh
Thermal correction to Enthalpy 0.470044 Eh
Thermal correction to Gibbs Free Energy 0.367281 Eh
Sum of electronic and zero-point Energies -1649.499242 Eh
Sum of electronic and thermal Energies -1649.465692 Eh
Sum of electronic and thermal Enthalpies -1649.464748 Eh
Sum of electronic and thermal Free Energies -1649.567511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2728 2.7184 9.3815 10.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1647 -188.4440 -216.8579 -54.8009 23.5104 15.5696

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