GENERAL INFO

Title: tskcn9attack_nrsB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92778
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C69N9K9
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

JOB |

Energies

Energy Value Units
SCF Done: -8521.81891123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9085 9.2342 8.5120 13.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-528.5946 -551.3754 -527.2729 -5.4544 17.3462 49.1332

JOB |

Energies

Energy Value Units
SCF Done: -8521.81894410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5642 9.4857 8.2741 13.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-526.5749 -551.4635 -528.2818 -5.6110 16.7241 50.3172

JOB |

Energies

Energy Value Units
SCF Done: -8521.81894410 Eh
Zero-point correction 0.435236 Eh
Thermal correction to Energy 0.508237 Eh
Thermal correction to Enthalpy 0.509182 Eh
Thermal correction to Gibbs Free Energy 0.312860 Eh
Sum of electronic and zero-point Energies -8521.383708 Eh
Sum of electronic and thermal Energies -8521.310707 Eh
Sum of electronic and thermal Enthalpies -8521.309762 Eh
Sum of electronic and thermal Free Energies -8521.506084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5643 9.4857 8.2740 13.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-526.5750 -551.4633 -528.2817 -5.6109 16.7240 50.3170

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