GENERAL INFO

Title: NaFe-1TMP_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197615
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: -2712.21222951 Eh

Spin

S^2

S**2 before annihilation = 6.0103

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2624 2.7219 -1.1564 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1529 -268.0300 -278.1723 -2.1419 -4.9031 -1.6627

JOB |

Energies

Energy Value Units
SCF Done: -2712.21222951 Eh
Zero-point correction 0.854351 Eh
Thermal correction to Energy 0.908588 Eh
Thermal correction to Enthalpy 0.909532 Eh
Thermal correction to Gibbs Free Energy 0.767592 Eh
Sum of electronic and zero-point Energies -2711.357879 Eh
Sum of electronic and thermal Energies -2711.303642 Eh
Sum of electronic and thermal Enthalpies -2711.302698 Eh
Sum of electronic and thermal Free Energies -2711.444637 Eh

Spin

S^2

S**2 before annihilation = 6.0103

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2624 2.7219 -1.1564 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1529 -268.0300 -278.1723 -2.1419 -4.9031 -1.6627

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