GENERAL INFO

Title: AFts_outerscan28102_9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92733
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: -5056.75604519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3020 -11.7915 -0.9323 12.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.0609 -709.8582 -742.1241 18.3734 0.4187 -0.5985

JOB |

Energies

Energy Value Units
SCF Done: -5056.75604565 Eh
Zero-point correction 0.780984 Eh
Thermal correction to Energy 0.846484 Eh
Thermal correction to Enthalpy 0.847428 Eh
Thermal correction to Gibbs Free Energy 0.685993 Eh
Sum of electronic and zero-point Energies -5055.975061 Eh
Sum of electronic and thermal Energies -5055.909562 Eh
Sum of electronic and thermal Enthalpies -5055.908618 Eh
Sum of electronic and thermal Free Energies -5056.070053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3015 -11.7905 -0.9356 12.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.1045 -709.8700 -742.1380 18.3813 0.4258 -0.5937

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