GENERAL INFO

Title: NaFe-2TMP-partial-diss_TS6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197605
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H62FeN3Si2Na
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: -2247.40923752 Eh

Spin

S^2

S**2 before annihilation = 6.0120

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6979 0.2043 -1.9367 8.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9477 -253.4847 -263.4963 -11.4411 8.2354 2.4653

JOB |

Energies

Energy Value Units
SCF Done: -2247.40923753 Eh
Zero-point correction 0.882681 Eh
Thermal correction to Energy 0.933119 Eh
Thermal correction to Enthalpy 0.934063 Eh
Thermal correction to Gibbs Free Energy 0.798516 Eh
Sum of electronic and zero-point Energies -2246.526556 Eh
Sum of electronic and thermal Energies -2246.476119 Eh
Sum of electronic and thermal Enthalpies -2246.475175 Eh
Sum of electronic and thermal Free Energies -2246.610722 Eh

Spin

S^2

S**2 before annihilation = 6.0120

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6979 0.2043 -1.9367 8.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9477 -253.4847 -263.4963 -11.4411 8.2354 2.4653

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