GENERAL INFO

Title: AFts_outerscan28102_5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92737
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C124N4K4
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent C60
Eps= 4.080000
Eps(inf)= 3.830000

JOB |

Energies

Energy Value Units
SCF Done: -5056.76642806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0012 -11.5499 -1.0123 11.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.9779 -711.4006 -742.3598 17.7695 -0.0746 -0.5120

JOB |

Energies

Energy Value Units
SCF Done: -5056.76642833 Eh
Zero-point correction 0.779864 Eh
Thermal correction to Energy 0.845385 Eh
Thermal correction to Enthalpy 0.846330 Eh
Thermal correction to Gibbs Free Energy 0.685104 Eh
Sum of electronic and zero-point Energies -5055.986564 Eh
Sum of electronic and thermal Energies -5055.921043 Eh
Sum of electronic and thermal Enthalpies -5055.920099 Eh
Sum of electronic and thermal Free Energies -5056.081324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0008 -11.5487 -1.0126 11.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.0110 -711.4211 -742.3609 17.7699 -0.0813 -0.5074

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