GENERAL INFO

Title: c60cn_kcn4_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93010
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C64N4K4
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: -5057.61972946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5932 0.2500 13.7115 13.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.4755 -424.7179 -376.0718 5.7226 9.0276 -1.8638

JOB |

Energies

Energy Value Units
SCF Done: -5057.61972946 Eh
Zero-point correction 0.403208 Eh
Thermal correction to Energy 0.445674 Eh
Thermal correction to Enthalpy 0.446618 Eh
Thermal correction to Gibbs Free Energy 0.327606 Eh
Sum of electronic and zero-point Energies -5057.216521 Eh
Sum of electronic and thermal Energies -5057.174055 Eh
Sum of electronic and thermal Enthalpies -5057.173111 Eh
Sum of electronic and thermal Free Energies -5057.292123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5932 0.2500 13.7115 13.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.4752 -424.7181 -376.0723 5.7229 9.0275 -1.8637

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