GENERAL INFO

Title: tskcn9attack_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92777
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: -8521.81903237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1161 9.3997 8.3264 13.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-528.6637 -554.1260 -526.6243 -4.0800 13.5678 49.2839

JOB |

Energies

Energy Value Units
SCF Done: -8521.81904603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1424 9.4109 8.4422 13.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-528.5352 -554.2836 -526.8428 -4.1095 13.7595 49.2348

JOB |

Energies

Energy Value Units
SCF Done: -8521.81904603 Eh
Zero-point correction 0.435185 Eh
Thermal correction to Energy 0.508254 Eh
Thermal correction to Enthalpy 0.509198 Eh
Thermal correction to Gibbs Free Energy 0.312999 Eh
Sum of electronic and zero-point Energies -8521.383861 Eh
Sum of electronic and thermal Energies -8521.310792 Eh
Sum of electronic and thermal Enthalpies -8521.309848 Eh
Sum of electronic and thermal Free Energies -8521.506047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1422 9.4107 8.4423 13.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-528.5358 -554.2838 -526.8428 -4.1096 13.7601 49.2350

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