GENERAL INFO

Title: tskcn2attack_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92784
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C62N2K2
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: -3671.90929514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0349 -3.4121 4.6880 5.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.2954 -363.0831 -363.6713 32.6827 12.9486 -22.7390

JOB |

Energies

Energy Value Units
SCF Done: -3671.90870494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0094 -3.6292 6.0752 7.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.3984 -364.5036 -360.1053 32.8779 12.7492 -23.4578

JOB |

Energies

Energy Value Units
SCF Done: -3671.90870494 Eh
Zero-point correction 0.387842 Eh
Thermal correction to Energy 0.419638 Eh
Thermal correction to Enthalpy 0.420582 Eh
Thermal correction to Gibbs Free Energy 0.327628 Eh
Sum of electronic and zero-point Energies -3671.520863 Eh
Sum of electronic and thermal Energies -3671.489067 Eh
Sum of electronic and thermal Enthalpies -3671.488123 Eh
Sum of electronic and thermal Free Energies -3671.581077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0094 -3.6292 6.0752 7.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.3985 -364.5037 -360.1051 32.8779 12.7492 -23.4579

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