GENERAL INFO

Title: tsc120_c_cnless
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92813
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C120
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 0 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: -4572.51836308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3589 -0.0028 0.0766 0.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-651.7482 -652.7208 -652.1045 -0.0031 -0.0173 1.9023

JOB |

Energies

Energy Value Units
SCF Done: -4572.51836308 Eh
Zero-point correction 0.748814 Eh
Thermal correction to Energy 0.791716 Eh
Thermal correction to Enthalpy 0.792661 Eh
Thermal correction to Gibbs Free Energy 0.687691 Eh
Sum of electronic and zero-point Energies -4571.769549 Eh
Sum of electronic and thermal Energies -4571.726647 Eh
Sum of electronic and thermal Enthalpies -4571.725702 Eh
Sum of electronic and thermal Free Energies -4571.830672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3589 -0.0028 0.0766 0.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-651.7482 -652.7208 -652.1044 -0.0031 -0.0173 1.9024

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