GENERAL INFO

Title: tsc120cn_2c_dissoc_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92806
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121NK
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: -5265.38471993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6037 -7.5100 5.4472 10.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-713.4652 -631.6259 -688.3485 -2.3811 1.5759 -33.4328

JOB |

Energies

Energy Value Units
SCF Done: -5265.38471994 Eh
Zero-point correction 0.758690 Eh
Thermal correction to Energy 0.806572 Eh
Thermal correction to Enthalpy 0.807517 Eh
Thermal correction to Gibbs Free Energy 0.690911 Eh
Sum of electronic and zero-point Energies -5264.626030 Eh
Sum of electronic and thermal Energies -5264.578148 Eh
Sum of electronic and thermal Enthalpies -5264.577203 Eh
Sum of electronic and thermal Free Energies -5264.693809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6036 -7.5100 5.4473 10.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-713.4667 -631.6262 -688.3485 -2.3817 1.5758 -33.4325

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