GENERAL INFO

Title: AFts_orthoscan63108_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92754
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: -5056.76996321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5656 -11.3492 -1.1900 11.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.6634 -711.6131 -743.9207 16.4244 0.2894 0.1457

JOB |

Energies

Energy Value Units
SCF Done: -5056.76996365 Eh
Zero-point correction 0.778557 Eh
Thermal correction to Energy 0.844028 Eh
Thermal correction to Enthalpy 0.844973 Eh
Thermal correction to Gibbs Free Energy 0.684330 Eh
Sum of electronic and zero-point Energies -5055.991407 Eh
Sum of electronic and thermal Energies -5055.925935 Eh
Sum of electronic and thermal Enthalpies -5055.924991 Eh
Sum of electronic and thermal Free Energies -5056.085633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5704 -11.3483 -1.1904 11.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.5327 -711.5698 -743.8863 16.4164 0.2768 0.1525

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