GENERAL INFO

Title: TS5_6-members
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319953
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C16H15NO4Pd
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: -1101.50446323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0867 -5.3164 2.8039 6.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1318 -120.1800 -133.5172 0.9303 -1.0979 8.7156

JOB |

Energies

Energy Value Units
SCF Done: -1101.50446323 Eh
Zero-point correction 0.279215 Eh
Thermal correction to Energy 0.299689 Eh
Thermal correction to Enthalpy 0.300633 Eh
Thermal correction to Gibbs Free Energy 0.228774 Eh
Sum of electronic and zero-point Energies -1101.225248 Eh
Sum of electronic and thermal Energies -1101.204774 Eh
Sum of electronic and thermal Enthalpies -1101.203830 Eh
Sum of electronic and thermal Free Energies -1101.275689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0866 -5.3164 2.8040 6.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1317 -120.1799 -133.5172 0.9302 -1.0980 8.7156

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