GENERAL INFO

Title: AFts_orthoscan63108_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92751
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

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: -5056.76818430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5426 -11.3025 -1.2082 11.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.4098 -711.6215 -743.9101 16.5336 0.0762 0.0729

JOB |

Energies

Energy Value Units
SCF Done: -5056.76818434 Eh
Zero-point correction 0.779071 Eh
Thermal correction to Energy 0.844545 Eh
Thermal correction to Enthalpy 0.845489 Eh
Thermal correction to Gibbs Free Energy 0.684382 Eh
Sum of electronic and zero-point Energies -5055.989114 Eh
Sum of electronic and thermal Energies -5055.923640 Eh
Sum of electronic and thermal Enthalpies -5055.922695 Eh
Sum of electronic and thermal Free Energies -5056.083803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5402 -11.2978 -1.2122 11.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.4933 -711.6414 -743.9302 16.5323 0.0963 0.0868

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