GENERAL INFO

Title: c60cn_kcn3_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93011
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C63N3K3
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: -4364.76943974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1499 -1.6877 9.9773 16.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.7529 -399.3727 -363.1959 -0.8388 -64.5439 -22.5562

JOB |

Energies

Energy Value Units
SCF Done: -4364.76943974 Eh
Zero-point correction 0.396328 Eh
Thermal correction to Energy 0.433916 Eh
Thermal correction to Enthalpy 0.434861 Eh
Thermal correction to Gibbs Free Energy 0.326851 Eh
Sum of electronic and zero-point Energies -4364.373112 Eh
Sum of electronic and thermal Energies -4364.335523 Eh
Sum of electronic and thermal Enthalpies -4364.334579 Eh
Sum of electronic and thermal Free Energies -4364.442589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1500 -1.6877 9.9772 16.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.7527 -399.3727 -363.1959 -0.8388 -64.5440 -22.5564

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