GENERAL INFO

Title: Fe2-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197675
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C30H73F5Fe2N4Si8
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4468.14096521 Eh

Spin

S^2

S**2 before annihilation = 20.0199

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6397 1.1689 -4.0345 5.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.1235 -391.0624 -384.5510 -1.5101 -6.2578 13.4052

JOB |

Energies

Energy Value Units
SCF Done: -4468.14096521 Eh
Zero-point correction 0.986472 Eh
Thermal correction to Energy 1.067003 Eh
Thermal correction to Enthalpy 1.067948 Eh
Thermal correction to Gibbs Free Energy 0.867446 Eh
Sum of electronic and zero-point Energies -4467.154493 Eh
Sum of electronic and thermal Energies -4467.073962 Eh
Sum of electronic and thermal Enthalpies -4467.073018 Eh
Sum of electronic and thermal Free Energies -4467.273519 Eh

Spin

S^2

S**2 before annihilation = 20.0199

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6397 1.1689 -4.0345 5.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.1235 -391.0624 -384.5510 -1.5101 -6.2578 13.4052

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