GENERAL INFO

Title: TCPPCl8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/464980
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc
Formula: C48H18Cl8N4O8
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: -6344.12203438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.8806 55.0360 -33.3753 67.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-1424.1559 -1482.6342 -609.9080 35.2934 -201.0717 305.7208

JOB |

Energies

Energy Value Units
SCF Done: -6344.12203438 Eh
Zero-point correction 0.545264 Eh
Thermal correction to Energy 0.603195 Eh
Thermal correction to Enthalpy 0.604139 Eh
Thermal correction to Gibbs Free Energy 0.443144 Eh
Sum of electronic and zero-point Energies -6343.576770 Eh
Sum of electronic and thermal Energies -6343.518839 Eh
Sum of electronic and thermal Enthalpies -6343.517895 Eh
Sum of electronic and thermal Free Energies -6343.678890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.8806 55.0360 -33.3753 67.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-1424.1559 -1482.6342 -609.9080 35.2934 -201.0717 305.7208

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