GENERAL INFO

Title: meta-TS2-HD-CH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322302
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: -1649.93774352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8181 -4.3270 10.4431 17.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6238 -178.4677 -230.7095 8.9860 -36.2097 24.2600

JOB |

Energies

Energy Value Units
SCF Done: -1649.93774352 Eh
Zero-point correction 0.435719 Eh
Thermal correction to Energy 0.469012 Eh
Thermal correction to Enthalpy 0.469956 Eh
Thermal correction to Gibbs Free Energy 0.369329 Eh
Sum of electronic and zero-point Energies -1649.502025 Eh
Sum of electronic and thermal Energies -1649.468732 Eh
Sum of electronic and thermal Enthalpies -1649.467787 Eh
Sum of electronic and thermal Free Energies -1649.568415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8181 -4.3270 10.4431 17.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6237 -178.4677 -230.7095 8.9860 -36.2097 24.2600

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