GENERAL INFO

Title: TS_p_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319684
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H22N2O5Pd
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: -1273.69038783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3670 6.1524 -2.4514 10.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7555 -159.9864 -146.2935 -25.8953 2.0008 -6.5098

JOB |

Energies

Energy Value Units
SCF Done: -1273.69038783 Eh
Zero-point correction 0.366538 Eh
Thermal correction to Energy 0.393572 Eh
Thermal correction to Enthalpy 0.394516 Eh
Thermal correction to Gibbs Free Energy 0.307547 Eh
Sum of electronic and zero-point Energies -1273.323849 Eh
Sum of electronic and thermal Energies -1273.296816 Eh
Sum of electronic and thermal Enthalpies -1273.295872 Eh
Sum of electronic and thermal Free Energies -1273.382841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3670 6.1524 -2.4514 10.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7556 -159.9864 -146.2935 -25.8953 2.0007 -6.5098

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