GENERAL INFO

Title: tsc120cn_2c_kcn4_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92803
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C124N4K4
Calculation type: Geometry optimization TS
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

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: -7343.91092855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8883 -10.9282 -3.2502 11.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-796.0890 -714.4876 -741.8897 13.0749 2.2949 7.1698

JOB |

Energies

Energy Value Units
SCF Done: -7343.91092859 Eh
Zero-point correction 0.778776 Eh
Thermal correction to Energy 0.844103 Eh
Thermal correction to Enthalpy 0.845047 Eh
Thermal correction to Gibbs Free Energy 0.685240 Eh
Sum of electronic and zero-point Energies -7343.132153 Eh
Sum of electronic and thermal Energies -7343.066826 Eh
Sum of electronic and thermal Enthalpies -7343.065881 Eh
Sum of electronic and thermal Free Energies -7343.225689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8883 -10.9282 -3.2502 11.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-796.0891 -714.4879 -741.8896 13.0751 2.2950 7.1696

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