GENERAL INFO

Title: AFts_orthoscan63108_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92752
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: -5056.76917139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5549 -11.3187 -1.1982 11.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.4225 -711.6058 -743.8807 16.4883 0.1388 0.0772

JOB |

Energies

Energy Value Units
SCF Done: -5056.76917150 Eh
Zero-point correction 0.778897 Eh
Thermal correction to Energy 0.844382 Eh
Thermal correction to Enthalpy 0.845326 Eh
Thermal correction to Gibbs Free Energy 0.684346 Eh
Sum of electronic and zero-point Energies -5055.990275 Eh
Sum of electronic and thermal Energies -5055.924789 Eh
Sum of electronic and thermal Enthalpies -5055.923845 Eh
Sum of electronic and thermal Free Energies -5056.084825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5536 -11.3169 -1.1983 11.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.4910 -711.6246 -743.9012 16.4917 0.1477 0.0746

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