GENERAL INFO

Title: AFts_outerscan28102_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92739
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: -5056.76906786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9470 -11.4552 -1.1111 11.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.4582 -711.0613 -743.7359 16.3851 0.4915 -0.1293

JOB |

Energies

Energy Value Units
SCF Done: -5056.76906797 Eh
Zero-point correction 0.779236 Eh
Thermal correction to Energy 0.844735 Eh
Thermal correction to Enthalpy 0.845679 Eh
Thermal correction to Gibbs Free Energy 0.684534 Eh
Sum of electronic and zero-point Energies -5055.989832 Eh
Sum of electronic and thermal Energies -5055.924333 Eh
Sum of electronic and thermal Enthalpies -5055.923389 Eh
Sum of electronic and thermal Free Energies -5056.084534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9467 -11.4581 -1.1145 11.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.5265 -711.0784 -743.7537 16.3892 0.4933 -0.1136

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