GENERAL INFO

Title: 29-TS_c3N-c4N-ortho
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120678
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H19F3N2O2Pd
Calculation type: Single point Structure
Method(s): AsymmetricIEFPCM
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -1649.40384148 Eh
Zero-point correction 0.380979 Eh
Thermal correction to Energy 0.431247 Eh
Thermal correction to Enthalpy 0.432523 Eh
Thermal correction to Gibbs Free Energy 0.281727 Eh
Sum of electronic and zero-point Energies -1649.022863 Eh
Sum of electronic and thermal Energies -1648.972595 Eh
Sum of electronic and thermal Enthalpies -1648.971318 Eh
Sum of electronic and thermal Free Energies -1649.122114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8586 3.6983 -0.4197 5.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6973 -160.9168 -193.6575 -30.4179 -2.0281 -0.7685

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