GENERAL INFO

Title: c60cn_radical
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93002
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C61N
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: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -2379.10121977 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0822 -5.3983 5.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.4401 -332.9339 -377.0100 0.0004 0.0033 -0.4827

JOB |

Energies

Energy Value Units
SCF Done: -2379.10121978 Eh
Zero-point correction 0.383116 Eh
Thermal correction to Energy 0.406300 Eh
Thermal correction to Enthalpy 0.407244 Eh
Thermal correction to Gibbs Free Energy 0.336758 Eh
Sum of electronic and zero-point Energies -2378.718104 Eh
Sum of electronic and thermal Energies -2378.694920 Eh
Sum of electronic and thermal Enthalpies -2378.693976 Eh
Sum of electronic and thermal Free Energies -2378.764461 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0822 -5.3983 5.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.4401 -332.9340 -377.0100 0.0003 0.0033 -0.4826

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