GENERAL INFO

Title: meta-TS2-HD-Ph
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322298
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: -1841.53374923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8719 -3.2886 11.1633 18.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4428 -206.1688 -267.6790 5.6504 -28.1349 4.5394

JOB |

Energies

Energy Value Units
SCF Done: -1841.53374923 Eh
Zero-point correction 0.488808 Eh
Thermal correction to Energy 0.524624 Eh
Thermal correction to Enthalpy 0.525568 Eh
Thermal correction to Gibbs Free Energy 0.420140 Eh
Sum of electronic and zero-point Energies -1841.044941 Eh
Sum of electronic and thermal Energies -1841.009125 Eh
Sum of electronic and thermal Enthalpies -1841.008181 Eh
Sum of electronic and thermal Free Energies -1841.113609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8720 -3.2887 11.1633 18.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4427 -206.1688 -267.6789 5.6503 -28.1349 4.5394

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