GENERAL INFO

Title: c60cn_kcn9_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93006
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C69N9K9
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: -8521.84186307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5514 9.6633 13.2416 18.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-531.6906 -544.4948 -547.5009 -1.8756 22.4791 49.5701

JOB |

Energies

Energy Value Units
SCF Done: -8521.84186307 Eh
Zero-point correction 0.437459 Eh
Thermal correction to Energy 0.510035 Eh
Thermal correction to Enthalpy 0.510979 Eh
Thermal correction to Gibbs Free Energy 0.316664 Eh
Sum of electronic and zero-point Energies -8521.404404 Eh
Sum of electronic and thermal Energies -8521.331828 Eh
Sum of electronic and thermal Enthalpies -8521.330884 Eh
Sum of electronic and thermal Free Energies -8521.525200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5514 9.6633 13.2416 18.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-531.6906 -544.4946 -547.5005 -1.8755 22.4790 49.5700

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