GENERAL INFO

Title: tsc120cn_2c_kcn4_radan_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92632
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C124N4K4
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

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: -7344.02189552 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5304 -12.7845 -1.8337 14.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-931.3440 -770.4781 -780.4112 14.3502 1.2151 0.4646

JOB |

Energies

Energy Value Units
SCF Done: -7344.02189551 Eh
Zero-point correction 0.773822 Eh
Thermal correction to Energy 0.839833 Eh
Thermal correction to Enthalpy 0.840777 Eh
Thermal correction to Gibbs Free Energy 0.678183 Eh
Sum of electronic and zero-point Energies -7343.248073 Eh
Sum of electronic and thermal Energies -7343.182063 Eh
Sum of electronic and thermal Enthalpies -7343.181119 Eh
Sum of electronic and thermal Free Energies -7343.343712 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5304 -12.7845 -1.8337 14.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-931.3442 -770.4781 -780.4112 14.3501 1.2152 0.4645

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