GENERAL INFO

Title: tskcn6attack_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92779
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C66N6K6
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: -6443.27943105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0117 -1.8771 9.2024 9.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.1377 -506.9817 -444.6490 3.3932 3.2146 -17.3795

JOB |

Energies

Energy Value Units
SCF Done: -6443.27944157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1821 -1.9002 9.0634 9.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.9412 -507.0827 -442.5756 3.6742 5.3372 -17.3275

JOB |

Energies

Energy Value Units
SCF Done: -6443.27944157 Eh
Zero-point correction 0.414845 Eh
Thermal correction to Energy 0.470313 Eh
Thermal correction to Enthalpy 0.471257 Eh
Thermal correction to Gibbs Free Energy 0.317901 Eh
Sum of electronic and zero-point Energies -6442.864596 Eh
Sum of electronic and thermal Energies -6442.809129 Eh
Sum of electronic and thermal Enthalpies -6442.808185 Eh
Sum of electronic and thermal Free Energies -6442.961540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1820 -1.9002 9.0634 9.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.9412 -507.0826 -442.5754 3.6741 5.3376 -17.3272

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