GENERAL INFO

Title: 30-TS_c3N-c4N-para
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120679
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H19F3N2O2Pd
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: -1649.40157271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7175 5.6842 1.6010 10.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7239 -197.7779 -197.5054 24.1307 -16.0599 -11.2331

JOB |

Energies

Energy Value Units
SCF Done: -1649.40157271 Eh
Zero-point correction 0.380619 Eh
Thermal correction to Energy 0.431043 Eh
Thermal correction to Enthalpy 0.432320 Eh
Thermal correction to Gibbs Free Energy 0.278732 Eh
Sum of electronic and zero-point Energies -1649.020954 Eh
Sum of electronic and thermal Energies -1648.970529 Eh
Sum of electronic and thermal Enthalpies -1648.969253 Eh
Sum of electronic and thermal Free Energies -1649.122841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7175 5.6842 1.6010 10.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7240 -197.7780 -197.5054 24.1308 -16.0599 -11.2331

Report data Creative Commons License
This HTML file Creative Commons License