GENERAL INFO

Title: aDoublet_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305552
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: -2406.81766554 Eh
Zero-point correction 0.793291 Eh
Thermal correction to Energy 0.838990 Eh
Thermal correction to Enthalpy 0.839935 Eh
Thermal correction to Gibbs Free Energy 0.714620 Eh
Sum of electronic and zero-point Energies -2406.024375 Eh
Sum of electronic and thermal Energies -2405.978675 Eh
Sum of electronic and thermal Enthalpies -2405.977731 Eh
Sum of electronic and thermal Free Energies -2406.103046 Eh

Spin

S^2

S**2 before annihilation = 1.7068

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4172 -0.6160 1.0897 1.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.0064 -283.6228 -312.3594 -0.4527 -11.8395 8.0503

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