GENERAL INFO

Title: ortho-TS2-HD-Ph-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322283
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C27H25ClN4O6Pd
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: -2300.98788031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2419 5.3905 8.1501 9.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.1446 -186.8910 -246.3071 -21.1156 34.9328 10.8353

JOB |

Energies

Energy Value Units
SCF Done: -2300.98788031 Eh
Zero-point correction 0.480291 Eh
Thermal correction to Energy 0.517434 Eh
Thermal correction to Enthalpy 0.518378 Eh
Thermal correction to Gibbs Free Energy 0.407022 Eh
Sum of electronic and zero-point Energies -2300.507589 Eh
Sum of electronic and thermal Energies -2300.470447 Eh
Sum of electronic and thermal Enthalpies -2300.469503 Eh
Sum of electronic and thermal Free Energies -2300.580858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2419 5.3905 8.1501 9.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.1445 -186.8909 -246.3070 -21.1157 34.9327 10.8352

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