GENERAL INFO

Title: AFts_outerscan28102_8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92734
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: -5056.75925037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2601 -11.7287 -0.9625 12.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.1101 -710.2556 -742.1701 18.2005 0.2717 -0.5232

JOB |

Energies

Energy Value Units
SCF Done: -5056.75925042 Eh
Zero-point correction 0.780759 Eh
Thermal correction to Energy 0.846247 Eh
Thermal correction to Enthalpy 0.847191 Eh
Thermal correction to Gibbs Free Energy 0.685938 Eh
Sum of electronic and zero-point Energies -5055.978491 Eh
Sum of electronic and thermal Energies -5055.913004 Eh
Sum of electronic and thermal Enthalpies -5055.912059 Eh
Sum of electronic and thermal Free Energies -5056.073313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2661 -11.7304 -0.9608 12.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.9689 -710.2120 -742.1284 18.1930 0.2572 -0.5267

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