GENERAL INFO

Title: TS_m_CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319699
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H21N3O4Pd
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: -1290.69251235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0208 -1.9742 1.9360 10.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5950 -197.1227 -160.9637 32.4046 16.2059 -8.1934

JOB |

Energies

Energy Value Units
SCF Done: -1290.69251235 Eh
Zero-point correction 0.360632 Eh
Thermal correction to Energy 0.388402 Eh
Thermal correction to Enthalpy 0.389346 Eh
Thermal correction to Gibbs Free Energy 0.300485 Eh
Sum of electronic and zero-point Energies -1290.331880 Eh
Sum of electronic and thermal Energies -1290.304111 Eh
Sum of electronic and thermal Enthalpies -1290.303166 Eh
Sum of electronic and thermal Free Energies -1290.392027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0208 -1.9742 1.9360 10.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5951 -197.1227 -160.9637 32.4046 16.2059 -8.1935

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