GENERAL INFO

Title: gQuartet_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305556
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 4

JOB |

Energies

Energy Value Units
SCF Done: -2406.89079055 Eh
Zero-point correction 0.797546 Eh
Thermal correction to Energy 0.842980 Eh
Thermal correction to Enthalpy 0.843924 Eh
Thermal correction to Gibbs Free Energy 0.718384 Eh
Sum of electronic and zero-point Energies -2406.093245 Eh
Sum of electronic and thermal Energies -2406.047811 Eh
Sum of electronic and thermal Enthalpies -2406.046866 Eh
Sum of electronic and thermal Free Energies -2406.172407 Eh

Spin

S^2

S**2 before annihilation = 3.8008

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9107 0.4525 -2.3501 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6749 -282.9496 -293.8135 1.1219 -26.6210 3.9836

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