GENERAL INFO

Title: kcn_2cat_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92982
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: CNK2
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: -1292.64643032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2800 0.8834 0.0001 0.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
64.1321 -31.4202 -31.3769 -0.0742 -0.0885 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1292.64643032 Eh
Zero-point correction 0.006509 Eh
Thermal correction to Energy 0.012777 Eh
Thermal correction to Enthalpy 0.013721 Eh
Thermal correction to Gibbs Free Energy -0.024512 Eh
Sum of electronic and zero-point Energies -1292.639921 Eh
Sum of electronic and thermal Energies -1292.633654 Eh
Sum of electronic and thermal Enthalpies -1292.632709 Eh
Sum of electronic and thermal Free Energies -1292.670942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2800 0.8834 0.0001 0.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
64.1321 -31.4202 -31.3769 -0.0742 -0.0885 -0.0003

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