GENERAL INFO

Title: AFts_orthoscan63108_6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92749
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: -5056.76505923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5354 -11.2790 -1.2191 11.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.3713 -711.6920 -743.8558 16.5243 -0.0472 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -5056.76505943 Eh
Zero-point correction 0.779342 Eh
Thermal correction to Energy 0.844839 Eh
Thermal correction to Enthalpy 0.845783 Eh
Thermal correction to Gibbs Free Energy 0.684070 Eh
Sum of electronic and zero-point Energies -5055.985718 Eh
Sum of electronic and thermal Energies -5055.920221 Eh
Sum of electronic and thermal Enthalpies -5055.919276 Eh
Sum of electronic and thermal Free Energies -5056.080990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5304 -11.2703 -1.2297 11.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.4962 -711.7139 -743.8911 16.5270 -0.0274 0.0314

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