GENERAL INFO

Title: AFts_orthoscan63108_11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92756
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: -5056.75081048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4450 -11.2168 -1.2635 11.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.9985 -712.3532 -743.3590 16.5555 -0.5914 -0.0432

JOB |

Energies

Energy Value Units
SCF Done: -5056.75081050 Eh
Zero-point correction 0.779809 Eh
Thermal correction to Energy 0.844470 Eh
Thermal correction to Enthalpy 0.845414 Eh
Thermal correction to Gibbs Free Energy 0.687031 Eh
Sum of electronic and zero-point Energies -5055.971002 Eh
Sum of electronic and thermal Energies -5055.906341 Eh
Sum of electronic and thermal Enthalpies -5055.905397 Eh
Sum of electronic and thermal Free Energies -5056.063780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4442 -11.2273 -1.2591 11.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.0272 -712.3982 -743.3504 16.5891 -0.6010 -0.0672

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