GENERAL INFO

Title: AFts_outerscan28102_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92741
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] (optimized)

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: -5056.76996230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5658 -11.3452 -1.1854 11.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.5748 -711.5927 -743.9019 16.3913 0.2746 0.1261

JOB |

Energies

Energy Value Units
SCF Done: -5056.76996260 Eh
Zero-point correction 0.778528 Eh
Thermal correction to Energy 0.844018 Eh
Thermal correction to Enthalpy 0.844962 Eh
Thermal correction to Gibbs Free Energy 0.684191 Eh
Sum of electronic and zero-point Energies -5055.991435 Eh
Sum of electronic and thermal Energies -5055.925945 Eh
Sum of electronic and thermal Enthalpies -5055.925001 Eh
Sum of electronic and thermal Free Energies -5056.085771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5625 -11.3440 -1.1859 11.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.6298 -711.6032 -743.9257 16.4181 0.2805 0.1278

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