GENERAL INFO

Title: AFts_outerscan28102_11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92743
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: -5056.74849760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2875 -11.9162 -0.9926 12.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.1124 -709.5926 -741.6743 18.5952 0.6808 -0.1803

JOB |

Energies

Energy Value Units
SCF Done: -5056.74849784 Eh
Zero-point correction 0.781313 Eh
Thermal correction to Energy 0.846914 Eh
Thermal correction to Enthalpy 0.847858 Eh
Thermal correction to Gibbs Free Energy 0.685118 Eh
Sum of electronic and zero-point Energies -5055.967185 Eh
Sum of electronic and thermal Energies -5055.901584 Eh
Sum of electronic and thermal Enthalpies -5055.900640 Eh
Sum of electronic and thermal Free Energies -5056.063380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2888 -11.9087 -1.0004 12.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.0154 -709.5492 -741.6603 18.6067 0.6795 -0.1742

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