GENERAL INFO

Title: c60cn_radical_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93001
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 C60
Eps= 4.080000
Eps(inf)= 3.830000

JOB |

Energies

Energy Value Units
SCF Done: -2379.09884745 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0688 -5.0243 5.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.7312 -332.1311 -373.7577 0.0000 -0.0022 -0.4244

JOB |

Energies

Energy Value Units
SCF Done: -2379.09884745 Eh
Zero-point correction 0.383236 Eh
Thermal correction to Energy 0.406400 Eh
Thermal correction to Enthalpy 0.407344 Eh
Thermal correction to Gibbs Free Energy 0.336888 Eh
Sum of electronic and zero-point Energies -2378.715612 Eh
Sum of electronic and thermal Energies -2378.692448 Eh
Sum of electronic and thermal Enthalpies -2378.691504 Eh
Sum of electronic and thermal Free Energies -2378.761960 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0688 -5.0243 5.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.7313 -332.1309 -373.7579 0.0000 -0.0022 -0.4247

Report data Creative Commons License
This HTML file Creative Commons License