GENERAL INFO

Title: AFts_orthoscan63108_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92753
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: -5056.76976624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5606 -11.3347 -1.1925 11.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.4424 -711.5845 -743.8734 16.4551 0.2025 0.1099

JOB |

Energies

Energy Value Units
SCF Done: -5056.76976653 Eh
Zero-point correction 0.778725 Eh
Thermal correction to Energy 0.844207 Eh
Thermal correction to Enthalpy 0.845151 Eh
Thermal correction to Gibbs Free Energy 0.684327 Eh
Sum of electronic and zero-point Energies -5055.991041 Eh
Sum of electronic and thermal Energies -5055.925559 Eh
Sum of electronic and thermal Enthalpies -5055.924615 Eh
Sum of electronic and thermal Free Energies -5056.085440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5589 -11.3318 -1.1934 11.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.5558 -711.6159 -743.9065 16.4603 0.2138 0.1098

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