GENERAL INFO

Title: AFts_orthoscan63108_5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92750
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] (calculation did not converge)

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: -5056.76681143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5454 -11.2809 -1.2250 11.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.4334 -711.6985 -743.8483 16.5375 -0.0074 0.0854

JOB |

Energies

Energy Value Units
SCF Done: -5056.76681157 Eh
Zero-point correction 0.779196 Eh
Thermal correction to Energy 0.844703 Eh
Thermal correction to Enthalpy 0.845647 Eh
Thermal correction to Gibbs Free Energy 0.684102 Eh
Sum of electronic and zero-point Energies -5055.987616 Eh
Sum of electronic and thermal Energies -5055.922109 Eh
Sum of electronic and thermal Enthalpies -5055.921165 Eh
Sum of electronic and thermal Free Energies -5056.082709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5456 -11.2849 -1.2253 11.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.4291 -711.7098 -743.8365 16.5483 -0.0084 0.0865

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