GENERAL INFO

Title: kc60_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92984
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C60K
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: 1 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: -2886.12212590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0674 -0.7826 28.3702 28.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.0982 -330.3250 -126.4993 -0.9891 36.1945 -5.6060

JOB |

Energies

Energy Value Units
SCF Done: -2886.12212590 Eh
Zero-point correction 0.376210 Eh
Thermal correction to Energy 0.399162 Eh
Thermal correction to Enthalpy 0.400106 Eh
Thermal correction to Gibbs Free Energy 0.329475 Eh
Sum of electronic and zero-point Energies -2885.745916 Eh
Sum of electronic and thermal Energies -2885.722964 Eh
Sum of electronic and thermal Enthalpies -2885.722020 Eh
Sum of electronic and thermal Free Energies -2885.792650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0674 -0.7826 28.3705 28.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.0978 -330.3249 -126.5000 -0.9890 36.1943 -5.6058

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