GENERAL INFO

Title: AFts_orthoscan63108_12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92755
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: -5056.74690877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4353 -11.2116 -1.2734 11.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.0200 -712.3734 -743.3606 16.4882 -0.6587 -0.0358

JOB |

Energies

Energy Value Units
SCF Done: -5056.74690882 Eh
Zero-point correction 0.779884 Eh
Thermal correction to Energy 0.844550 Eh
Thermal correction to Enthalpy 0.845494 Eh
Thermal correction to Gibbs Free Energy 0.687183 Eh
Sum of electronic and zero-point Energies -5055.967025 Eh
Sum of electronic and thermal Energies -5055.902359 Eh
Sum of electronic and thermal Enthalpies -5055.901415 Eh
Sum of electronic and thermal Free Energies -5056.059725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4293 -11.2119 -1.2743 11.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.2057 -712.4250 -743.3944 16.4980 -0.6405 -0.0275

Report data Creative Commons License
This HTML file Creative Commons License