GENERAL INFO

Title: 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494999
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C44H26Br4N4
Calculation type: Geometry optimization Minimum
Method(s): M06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -12204.8428366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.0028 0.0004 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.8697 -273.9872 -341.5349 -0.0260 -0.0024 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -12204.8428366 Eh
Zero-point correction 0.576549 Eh
Thermal correction to Energy 0.619588 Eh
Thermal correction to Enthalpy 0.620532 Eh
Thermal correction to Gibbs Free Energy 0.489906 Eh
Sum of electronic and zero-point Energies -12204.266288 Eh
Sum of electronic and thermal Energies -12204.223248 Eh
Sum of electronic and thermal Enthalpies -12204.222304 Eh
Sum of electronic and thermal Free Energies -12204.352931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.0028 0.0004 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.8697 -273.9871 -341.5350 -0.0260 -0.0024 0.0045

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