GENERAL INFO

Title: gDoublet_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305555
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C41H47FeN4OS
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -2406.90477024 Eh
Zero-point correction 0.800542 Eh
Thermal correction to Energy 0.844829 Eh
Thermal correction to Enthalpy 0.845773 Eh
Thermal correction to Gibbs Free Energy 0.724496 Eh
Sum of electronic and zero-point Energies -2406.104228 Eh
Sum of electronic and thermal Energies -2406.059941 Eh
Sum of electronic and thermal Enthalpies -2406.058997 Eh
Sum of electronic and thermal Free Energies -2406.180274 Eh

Spin

S^2

S**2 before annihilation = 0.8137

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0333 0.3472 -1.8207 2.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.7442 -285.7785 -294.4305 -0.0038 -20.8736 3.4683

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