GENERAL INFO

Title: c120cn2_2_ksalt_b_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92630
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C122N2K2
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: 0 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: -5958.21483450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8530 -20.0927 3.2210 27.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-820.9599 -658.4630 -653.7493 -0.3236 -8.6456 -18.6845

JOB |

Energies

Energy Value Units
SCF Done: -5958.21483450 Eh
Zero-point correction 0.766128 Eh
Thermal correction to Energy 0.819356 Eh
Thermal correction to Enthalpy 0.820300 Eh
Thermal correction to Gibbs Free Energy 0.690046 Eh
Sum of electronic and zero-point Energies -5957.448707 Eh
Sum of electronic and thermal Energies -5957.395478 Eh
Sum of electronic and thermal Enthalpies -5957.394534 Eh
Sum of electronic and thermal Free Energies -5957.524789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8529 -20.0927 3.2209 27.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-820.9631 -658.4638 -653.7504 -0.3240 -8.6458 -18.6847

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