GENERAL INFO

Title: 1FeTMACO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495009
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C57H56Br4FeN8O2
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: 2 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: -14350.2051396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 0.2502 10.9132 10.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
327.7800 344.6848 -452.3175 -10.2643 -2.7625 -5.9821

JOB |

Energies

Energy Value Units
SCF Done: -14350.2051396 Eh
Zero-point correction 1.027086 Eh
Thermal correction to Energy 1.094633 Eh
Thermal correction to Enthalpy 1.095577 Eh
Thermal correction to Gibbs Free Energy 0.917609 Eh
Sum of electronic and zero-point Energies -14349.178053 Eh
Sum of electronic and thermal Energies -14349.110507 Eh
Sum of electronic and thermal Enthalpies -14349.109562 Eh
Sum of electronic and thermal Free Energies -14349.287531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 0.2502 10.9132 10.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
327.7800 344.6848 -452.3175 -10.2643 -2.7625 -5.9821

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