GENERAL INFO

Title: NaFe-1TMP-partial-diss_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197613
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H62FeN3Si4Na
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2712.20041211 Eh

Spin

S^2

S**2 before annihilation = 6.0129

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2791 -2.4594 1.8481 8.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.8168 -268.6457 -275.7447 -13.0233 2.3241 -0.1536

JOB |

Energies

Energy Value Units
SCF Done: -2712.20041211 Eh
Zero-point correction 0.853132 Eh
Thermal correction to Energy 0.908355 Eh
Thermal correction to Enthalpy 0.909299 Eh
Thermal correction to Gibbs Free Energy 0.762372 Eh
Sum of electronic and zero-point Energies -2711.347280 Eh
Sum of electronic and thermal Energies -2711.292057 Eh
Sum of electronic and thermal Enthalpies -2711.291113 Eh
Sum of electronic and thermal Free Energies -2711.438040 Eh

Spin

S^2

S**2 before annihilation = 6.0129

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2791 -2.4594 1.8481 8.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.8168 -268.6457 -275.7447 -13.0233 2.3241 -0.1536

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