GENERAL INFO

Title: c60cn_freeanion_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93013
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C61N
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: -2379.24007231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -1.4870 -7.7828 7.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.7915 -359.2662 -413.3895 -0.0008 0.0078 -2.9782

JOB |

Energies

Energy Value Units
SCF Done: -2379.24007231 Eh
Zero-point correction 0.382085 Eh
Thermal correction to Energy 0.405397 Eh
Thermal correction to Enthalpy 0.406341 Eh
Thermal correction to Gibbs Free Energy 0.336335 Eh
Sum of electronic and zero-point Energies -2378.857988 Eh
Sum of electronic and thermal Energies -2378.834675 Eh
Sum of electronic and thermal Enthalpies -2378.833731 Eh
Sum of electronic and thermal Free Energies -2378.903737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -1.4870 -7.7828 7.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.7913 -359.2661 -413.3898 -0.0009 0.0077 -2.9780

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