GENERAL INFO

Title: tskcn3attack_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92783
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C63N3K3
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

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent C60
Eps= 4.080000
Eps(inf)= 3.830000

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Energies

Energy Value Units
SCF Done: -4364.74801315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1547 7.3480 5.4485 11.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.2490 -386.5548 -381.1433 11.4604 -44.7946 25.0768

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Energies

Energy Value Units
SCF Done: -4364.74807015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6525 8.1109 4.9191 11.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.9562 -388.4108 -385.2909 15.5849 -45.1171 29.3469

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Energies

Energy Value Units
SCF Done: -4364.74807015 Eh
Zero-point correction 0.394573 Eh
Thermal correction to Energy 0.432339 Eh
Thermal correction to Enthalpy 0.433283 Eh
Thermal correction to Gibbs Free Energy 0.324419 Eh
Sum of electronic and zero-point Energies -4364.353497 Eh
Sum of electronic and thermal Energies -4364.315731 Eh
Sum of electronic and thermal Enthalpies -4364.314787 Eh
Sum of electronic and thermal Free Energies -4364.423651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6525 8.1109 4.9191 11.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.9563 -388.4108 -385.2909 15.5849 -45.1170 29.3468

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