GENERAL INFO

Title: TS_p_Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319688
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: -1237.80837088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8455 4.5749 -1.7692 9.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3243 -168.0282 -151.3933 -20.4424 -0.9307 -0.4943

JOB |

Energies

Energy Value Units
SCF Done: -1237.80837088 Eh
Zero-point correction 0.389124 Eh
Thermal correction to Energy 0.416914 Eh
Thermal correction to Enthalpy 0.417858 Eh
Thermal correction to Gibbs Free Energy 0.328867 Eh
Sum of electronic and zero-point Energies -1237.419247 Eh
Sum of electronic and thermal Energies -1237.391457 Eh
Sum of electronic and thermal Enthalpies -1237.390513 Eh
Sum of electronic and thermal Free Energies -1237.479504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8455 4.5750 -1.7692 9.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3244 -168.0283 -151.3933 -20.4424 -0.9308 -0.4943

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