GENERAL INFO

Title: TS_p_NH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319687
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H23N3O4Pd
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: -1253.84955593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6395 5.6025 -3.4965 8.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5681 -167.9949 -145.3250 -24.0864 11.4545 -5.1203

JOB |

Energies

Energy Value Units
SCF Done: -1253.84955593 Eh
Zero-point correction 0.378547 Eh
Thermal correction to Energy 0.406085 Eh
Thermal correction to Enthalpy 0.407029 Eh
Thermal correction to Gibbs Free Energy 0.319353 Eh
Sum of electronic and zero-point Energies -1253.471009 Eh
Sum of electronic and thermal Energies -1253.443471 Eh
Sum of electronic and thermal Enthalpies -1253.442527 Eh
Sum of electronic and thermal Free Energies -1253.530203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6395 5.6025 -3.4965 8.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5681 -167.9949 -145.3250 -24.0864 11.4545 -5.1203

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