GENERAL INFO

Title: c60cn_kcn4_radcat_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92650
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C64N4K4
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -5057.45000437 Eh

Spin

S^2

S**2 before annihilation = 0.7906

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2223 2.7605 11.7759 12.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.1397 -382.9690 -317.4582 -0.3335 1.6897 8.6377

JOB |

Energies

Energy Value Units
SCF Done: -5057.45000437 Eh
Zero-point correction 0.404948 Eh
Thermal correction to Energy 0.447573 Eh
Thermal correction to Enthalpy 0.448517 Eh
Thermal correction to Gibbs Free Energy 0.329716 Eh
Sum of electronic and zero-point Energies -5057.045057 Eh
Sum of electronic and thermal Energies -5057.002431 Eh
Sum of electronic and thermal Enthalpies -5057.001487 Eh
Sum of electronic and thermal Free Energies -5057.120289 Eh

Spin

S^2

S**2 before annihilation = 0.7906

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2224 2.7606 11.7759 12.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.1398 -382.9689 -317.4581 -0.3334 1.6896 8.6375

Report data Creative Commons License
This HTML file Creative Commons License