GENERAL INFO

Title: tsc60cn_kcn4_attack2_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92790
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C124N4K4
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: -7343.92334876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8608 -8.6502 -1.2994 10.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-782.0502 -716.6434 -755.0966 15.7243 4.2447 2.8434

JOB |

Energies

Energy Value Units
SCF Done: -7343.92335327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4396 -8.5061 -1.3252 9.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-782.1617 -718.0159 -754.9140 15.7633 4.2386 3.1005

JOB |

Energies

Energy Value Units
SCF Done: -7343.92335327 Eh
Zero-point correction 0.778335 Eh
Thermal correction to Energy 0.844090 Eh
Thermal correction to Enthalpy 0.845034 Eh
Thermal correction to Gibbs Free Energy 0.681642 Eh
Sum of electronic and zero-point Energies -7343.145018 Eh
Sum of electronic and thermal Energies -7343.079264 Eh
Sum of electronic and thermal Enthalpies -7343.078319 Eh
Sum of electronic and thermal Free Energies -7343.241711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4396 -8.5059 -1.3252 9.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-782.1629 -718.0163 -754.9142 15.7633 4.2385 3.1004

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