GENERAL INFO

Title: tsc60cn_kcn4_attack2_rad_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92633
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C124N4K4
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Frozen section

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: -7343.75342773 Eh

Spin

S^2

S**2 before annihilation = 0.7947

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5516 -8.0292 -2.1087 9.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-656.7519 -664.6890 -720.2408 21.3367 6.5456 7.1271

JOB |

Energies

Energy Value Units
SCF Done: -7343.75331093 Eh

Spin

S^2

S**2 before annihilation = 0.7981

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4792 -9.0731 -1.7522 9.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-657.1912 -653.1760 -719.9270 20.9223 7.0843 4.0106

JOB |

Energies

Energy Value Units
SCF Done: -7343.75331093 Eh
Zero-point correction 0.779932 Eh
Thermal correction to Energy 0.845227 Eh
Thermal correction to Enthalpy 0.846171 Eh
Thermal correction to Gibbs Free Energy 0.684658 Eh
Sum of electronic and zero-point Energies -7342.973378 Eh
Sum of electronic and thermal Energies -7342.908084 Eh
Sum of electronic and thermal Enthalpies -7342.907140 Eh
Sum of electronic and thermal Free Energies -7343.068653 Eh

Spin

S^2

S**2 before annihilation = 0.7981

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4792 -9.0732 -1.7522 9.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-657.1903 -653.1755 -719.9269 20.9225 7.0845 4.0104

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