GENERAL INFO

Title: c60cn_kcn6_nrsB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93009
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C66N6K6
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: -6443.30448159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4693 0.5557 12.2270 12.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-489.3265 -446.1461 -435.3794 7.2314 -23.4821 0.6973

JOB |

Energies

Energy Value Units
SCF Done: -6443.30448159 Eh
Zero-point correction 0.417115 Eh
Thermal correction to Energy 0.472167 Eh
Thermal correction to Enthalpy 0.473111 Eh
Thermal correction to Gibbs Free Energy 0.322686 Eh
Sum of electronic and zero-point Energies -6442.887367 Eh
Sum of electronic and thermal Energies -6442.832315 Eh
Sum of electronic and thermal Enthalpies -6442.831370 Eh
Sum of electronic and thermal Free Energies -6442.981796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4693 0.5557 12.2270 12.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-489.3264 -446.1462 -435.3792 7.2314 -23.4819 0.6974

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