GENERAL INFO

Title: TCPP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/464981
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc
Formula: C48H26N4O8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -2667.17416487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-55.0080 -26.9872 0.4243 61.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-1467.4561 -1314.5157 -375.2076 -77.5246 14.7471 10.7219

JOB |

Energies

Energy Value Units
SCF Done: -2667.17416487 Eh
Zero-point correction 0.622612 Eh
Thermal correction to Energy 0.670025 Eh
Thermal correction to Enthalpy 0.670969 Eh
Thermal correction to Gibbs Free Energy 0.533100 Eh
Sum of electronic and zero-point Energies -2666.551553 Eh
Sum of electronic and thermal Energies -2666.504140 Eh
Sum of electronic and thermal Enthalpies -2666.503196 Eh
Sum of electronic and thermal Free Energies -2666.641065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-55.0080 -26.9872 0.4243 61.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-1467.4561 -1314.5157 -375.2076 -77.5246 14.7470 10.7219

Report data Creative Commons License
This HTML file Creative Commons License