GENERAL INFO

Title: para-TS2-HD-CH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322275
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: -1649.92251437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1831 2.1528 -9.4178 16.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6751 -191.2655 -218.8167 -47.0210 -13.8293 -25.4493

JOB |

Energies

Energy Value Units
SCF Done: -1649.92251437 Eh
Zero-point correction 0.435883 Eh
Thermal correction to Energy 0.469053 Eh
Thermal correction to Enthalpy 0.469997 Eh
Thermal correction to Gibbs Free Energy 0.368984 Eh
Sum of electronic and zero-point Energies -1649.486632 Eh
Sum of electronic and thermal Energies -1649.453461 Eh
Sum of electronic and thermal Enthalpies -1649.452517 Eh
Sum of electronic and thermal Free Energies -1649.553531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1831 2.1528 -9.4177 16.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6751 -191.2655 -218.8167 -47.0210 -13.8292 -25.4493

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