GENERAL INFO

Title: 21-TS_c6A-c0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120670
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C32H22CsF6IN2O2Pd
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: -2248.54415354 Eh
Zero-point correction 0.470979 Eh
Thermal correction to Energy 0.543262 Eh
Thermal correction to Enthalpy 0.544538 Eh
Thermal correction to Gibbs Free Energy 0.336046 Eh
Sum of electronic and zero-point Energies -2248.073174 Eh
Sum of electronic and thermal Energies -2248.000892 Eh
Sum of electronic and thermal Enthalpies -2247.999615 Eh
Sum of electronic and thermal Free Energies -2248.208108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7808 4.5423 -3.1202 6.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.9673 -293.1109 -289.7264 11.3150 25.9271 -13.5880

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