GENERAL INFO

Title: aQuartet_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305553
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: -2406.81789256 Eh
Zero-point correction 0.792828 Eh
Thermal correction to Energy 0.838709 Eh
Thermal correction to Enthalpy 0.839653 Eh
Thermal correction to Gibbs Free Energy 0.712522 Eh
Sum of electronic and zero-point Energies -2406.025065 Eh
Sum of electronic and thermal Energies -2405.979183 Eh
Sum of electronic and thermal Enthalpies -2405.978239 Eh
Sum of electronic and thermal Free Energies -2406.105370 Eh

Spin

S^2

S**2 before annihilation = 3.8071

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3891 -0.4216 1.5439 1.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1079 -283.0836 -313.1818 0.2893 -11.7178 7.6740

Report data Creative Commons License
This HTML file Creative Commons License