GENERAL INFO

Title: NaFe-1TMP-Toluene_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197619
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C35H70FeN3Si4Na
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: -2983.73432065 Eh

Spin

S^2

S**2 before annihilation = 6.0106

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4357 5.1425 -1.6097 6.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8116 -308.0848 -313.3308 15.2516 -7.2640 0.7115

JOB |

Energies

Energy Value Units
SCF Done: -2983.73432065 Eh
Zero-point correction 0.989853 Eh
Thermal correction to Energy 1.049369 Eh
Thermal correction to Enthalpy 1.050313 Eh
Thermal correction to Gibbs Free Energy 0.899810 Eh
Sum of electronic and zero-point Energies -2982.744468 Eh
Sum of electronic and thermal Energies -2982.684952 Eh
Sum of electronic and thermal Enthalpies -2982.684008 Eh
Sum of electronic and thermal Free Energies -2982.834511 Eh

Spin

S^2

S**2 before annihilation = 6.0106

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4358 5.1425 -1.6097 6.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8115 -308.0847 -313.3308 15.2516 -7.2640 0.7115

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