GENERAL INFO

Title: NaFe-1TMP-partial-diss_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197614
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H62FeN3Si4Na
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2712.22227836 Eh
Zero-point correction 0.853592 Eh
Thermal correction to Energy 0.908366 Eh
Thermal correction to Enthalpy 0.909310 Eh
Thermal correction to Gibbs Free Energy 0.764984 Eh
Sum of electronic and zero-point Energies -2711.369577 Eh
Sum of electronic and thermal Energies -2711.314803 Eh
Sum of electronic and thermal Enthalpies -2711.313859 Eh
Sum of electronic and thermal Free Energies -2711.458185 Eh

Spin

S^2

S**2 before annihilation = 6.0117

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5251 1.9834 -2.0999 4.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.0061 -271.9466 -275.9528 4.2989 -9.4063 -3.3655

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