GENERAL INFO

Title: TS_m_Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319697
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H24N2O4Pd
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: -1237.80695049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7976 4.7045 -0.8626 10.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9402 -165.0077 -151.7527 -22.1788 -1.4213 -3.8435

JOB |

Energies

Energy Value Units
SCF Done: -1237.80695049 Eh
Zero-point correction 0.388939 Eh
Thermal correction to Energy 0.416809 Eh
Thermal correction to Enthalpy 0.417754 Eh
Thermal correction to Gibbs Free Energy 0.328342 Eh
Sum of electronic and zero-point Energies -1237.418011 Eh
Sum of electronic and thermal Energies -1237.390141 Eh
Sum of electronic and thermal Enthalpies -1237.389197 Eh
Sum of electronic and thermal Free Energies -1237.478609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7976 4.7045 -0.8626 10.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9402 -165.0076 -151.7527 -22.1788 -1.4213 -3.8435

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