GENERAL INFO

Title: tscnattack_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92785
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C61N
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: -1 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: -2379.20033832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 -1.9484 -19.4730 19.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.5183 -349.6660 -487.6550 0.1295 0.5876 -11.0560

JOB |

Energies

Energy Value Units
SCF Done: -2379.20033832 Eh
Zero-point correction 0.380377 Eh
Thermal correction to Energy 0.404251 Eh
Thermal correction to Enthalpy 0.405195 Eh
Thermal correction to Gibbs Free Energy 0.332298 Eh
Sum of electronic and zero-point Energies -2378.819961 Eh
Sum of electronic and thermal Energies -2378.796087 Eh
Sum of electronic and thermal Enthalpies -2378.795143 Eh
Sum of electronic and thermal Free Energies -2378.868041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 -1.9483 -19.4730 19.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.5181 -349.6659 -487.6552 0.1295 0.5876 -11.0560

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