GENERAL INFO

Title: tsc120cn2_2c_ksalt_b_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92764
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C122N2K2
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: -5958.20472935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1414 -27.4619 -5.2277 28.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-801.3926 -566.8507 -696.9601 -66.6563 -30.8022 40.8994

JOB |

Energies

Energy Value Units
SCF Done: -5958.20472935 Eh
Zero-point correction 0.765799 Eh
Thermal correction to Energy 0.818255 Eh
Thermal correction to Enthalpy 0.819200 Eh
Thermal correction to Gibbs Free Energy 0.692177 Eh
Sum of electronic and zero-point Energies -5957.438931 Eh
Sum of electronic and thermal Energies -5957.386474 Eh
Sum of electronic and thermal Enthalpies -5957.385530 Eh
Sum of electronic and thermal Free Energies -5957.512552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1414 -27.4619 -5.2276 28.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-801.3932 -566.8508 -696.9604 -66.6562 -30.8023 40.8991

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