GENERAL INFO

Title: c60cn_ksalt_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93005
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C61NK
Calculation type: Geometry optimization Minimum
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: -2979.10054737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6546 8.8105 15.0570 17.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.9041 -334.4613 -273.4361 -2.0760 -12.6681 59.8511

JOB |

Energies

Energy Value Units
SCF Done: -2979.10054737 Eh
Zero-point correction 0.382796 Eh
Thermal correction to Energy 0.408485 Eh
Thermal correction to Enthalpy 0.409429 Eh
Thermal correction to Gibbs Free Energy 0.332659 Eh
Sum of electronic and zero-point Energies -2978.717751 Eh
Sum of electronic and thermal Energies -2978.692063 Eh
Sum of electronic and thermal Enthalpies -2978.691119 Eh
Sum of electronic and thermal Free Energies -2978.767889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6546 8.8105 15.0570 17.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.9041 -334.4614 -273.4361 -2.0761 -12.6682 59.8510

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