GENERAL INFO

Title: 31-TS_c3N-c4N-meta-mesitylene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120680
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: -1999.32448013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6094 -5.6133 -1.3621 8.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4061 -238.8540 -255.0219 46.2120 -11.9783 -7.0826

JOB |

Energies

Energy Value Units
SCF Done: -1999.32448013 Eh
Zero-point correction 0.564733 Eh
Thermal correction to Energy 0.634117 Eh
Thermal correction to Enthalpy 0.635394 Eh
Thermal correction to Gibbs Free Energy 0.440602 Eh
Sum of electronic and zero-point Energies -1998.759747 Eh
Sum of electronic and thermal Energies -1998.690363 Eh
Sum of electronic and thermal Enthalpies -1998.689086 Eh
Sum of electronic and thermal Free Energies -1998.883878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6094 -5.6133 -1.3621 8.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4060 -238.8539 -255.0219 46.2120 -11.9784 -7.0826

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