GENERAL INFO

Title: tscnattack
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92786
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 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -2379.21581741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 -0.7693 -19.1801 19.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.6626 -349.7535 -476.2598 -0.1617 -0.0171 -1.2673

JOB |

Energies

Energy Value Units
SCF Done: -2379.21581741 Eh
Zero-point correction 0.380168 Eh
Thermal correction to Energy 0.403988 Eh
Thermal correction to Enthalpy 0.404933 Eh
Thermal correction to Gibbs Free Energy 0.332127 Eh
Sum of electronic and zero-point Energies -2378.835650 Eh
Sum of electronic and thermal Energies -2378.811829 Eh
Sum of electronic and thermal Enthalpies -2378.810885 Eh
Sum of electronic and thermal Free Energies -2378.883691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 -0.7693 -19.1801 19.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.6627 -349.7536 -476.2597 -0.1618 -0.0174 -1.2676

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