GENERAL INFO

Title: tskcnattack_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92776
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C61NK
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

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: -2979.07408176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2454 11.4187 3.1954 12.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.2077 -280.9660 -363.3624 -18.6921 -14.1935 43.7844

JOB |

Energies

Energy Value Units
SCF Done: -2979.07408176 Eh
Zero-point correction 0.381152 Eh
Thermal correction to Energy 0.406977 Eh
Thermal correction to Enthalpy 0.407921 Eh
Thermal correction to Gibbs Free Energy 0.330406 Eh
Sum of electronic and zero-point Energies -2978.692929 Eh
Sum of electronic and thermal Energies -2978.667105 Eh
Sum of electronic and thermal Enthalpies -2978.666161 Eh
Sum of electronic and thermal Free Energies -2978.743676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2453 11.4187 3.1954 12.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.2079 -280.9660 -363.3625 -18.6922 -14.1935 43.7844

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