GENERAL INFO

Title: TS-RE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319655
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C23H25N3O2Pd
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1333.11500618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3155 2.4945 2.8875 10.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8976 -147.8812 -175.9848 10.4062 9.0072 0.8636

JOB |

Energies

Energy Value Units
SCF Done: -1333.11500618 Eh
Zero-point correction 0.429827 Eh
Thermal correction to Energy 0.459752 Eh
Thermal correction to Enthalpy 0.460696 Eh
Thermal correction to Gibbs Free Energy 0.365218 Eh
Sum of electronic and zero-point Energies -1332.685179 Eh
Sum of electronic and thermal Energies -1332.655254 Eh
Sum of electronic and thermal Enthalpies -1332.654310 Eh
Sum of electronic and thermal Free Energies -1332.749789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3155 2.4945 2.8875 10.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8975 -147.8812 -175.9848 10.4062 9.0072 0.8636

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