GENERAL INFO

Title: NaFe-1TMP-Toluene_TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197618
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: -2983.72672598 Eh

Spin

S^2

S**2 before annihilation = 6.0081

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2800 -0.4000 0.9328 7.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.2015 -319.8753 -317.1677 -8.0859 -1.4282 -4.0229

JOB |

Energies

Energy Value Units
SCF Done: -2983.72672598 Eh
Zero-point correction 0.991721 Eh
Thermal correction to Energy 1.051730 Eh
Thermal correction to Enthalpy 1.052674 Eh
Thermal correction to Gibbs Free Energy 0.901251 Eh
Sum of electronic and zero-point Energies -2982.735005 Eh
Sum of electronic and thermal Energies -2982.674996 Eh
Sum of electronic and thermal Enthalpies -2982.674052 Eh
Sum of electronic and thermal Free Energies -2982.825475 Eh

Spin

S^2

S**2 before annihilation = 6.0081

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2800 -0.4000 0.9328 7.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.2015 -319.8753 -317.1677 -8.0859 -1.4282 -4.0229

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