GENERAL INFO

Title: tsc60cn_attack2_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92796
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121N
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: -4665.53311736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3791 4.4892 -0.7008 5.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-776.7022 -710.8137 -688.6116 3.3197 1.7579 1.3309

JOB |

Energies

Energy Value Units
SCF Done: -4665.53311736 Eh
Zero-point correction 0.757085 Eh
Thermal correction to Energy 0.802989 Eh
Thermal correction to Enthalpy 0.803934 Eh
Thermal correction to Gibbs Free Energy 0.690014 Eh
Sum of electronic and zero-point Energies -4664.776032 Eh
Sum of electronic and thermal Energies -4664.730128 Eh
Sum of electronic and thermal Enthalpies -4664.729184 Eh
Sum of electronic and thermal Free Energies -4664.843103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3790 4.4889 -0.7008 5.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-776.7030 -710.8137 -688.6119 3.3204 1.7577 1.3308

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