GENERAL INFO

Title: NaFe-2TMP-partial-diss_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197608
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: -2247.45079400 Eh

Spin

S^2

S**2 before annihilation = 6.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7938 -1.1949 1.3722 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.0500 -262.0443 -261.6570 9.8640 -7.1580 1.9741

JOB |

Energies

Energy Value Units
SCF Done: -2247.45079400 Eh
Zero-point correction 0.889797 Eh
Thermal correction to Energy 0.937409 Eh
Thermal correction to Enthalpy 0.938353 Eh
Thermal correction to Gibbs Free Energy 0.814912 Eh
Sum of electronic and zero-point Energies -2246.560997 Eh
Sum of electronic and thermal Energies -2246.513385 Eh
Sum of electronic and thermal Enthalpies -2246.512441 Eh
Sum of electronic and thermal Free Energies -2246.635882 Eh

Spin

S^2

S**2 before annihilation = 6.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7938 -1.1949 1.3722 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.0500 -262.0443 -261.6570 9.8640 -7.1580 1.9741

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