GENERAL INFO

Title: 33-TS_c3N-c4N-para-mesitylene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120682
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C34H31F3N2O2Pd
Calculation type: Geometry optimization TS
Method(s):
Temperature 403.150 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 (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: -1999.32328820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7072 -5.6876 2.2947 10.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2618 -260.8680 -252.5682 -30.0070 -12.9333 6.2938

JOB |

Energies

Energy Value Units
SCF Done: -1999.32328820 Eh
Zero-point correction 0.564865 Eh
Thermal correction to Energy 0.634166 Eh
Thermal correction to Enthalpy 0.635443 Eh
Thermal correction to Gibbs Free Energy 0.439797 Eh
Sum of electronic and zero-point Energies -1998.758423 Eh
Sum of electronic and thermal Energies -1998.689122 Eh
Sum of electronic and thermal Enthalpies -1998.687845 Eh
Sum of electronic and thermal Free Energies -1998.883491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7072 -5.6876 2.2947 10.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2616 -260.8679 -252.5682 -30.0070 -12.9333 6.2938

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