GENERAL INFO

Title: SiW11Fe-TS2-HSM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H4FeNO41SiW11
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4300.22548866 Eh

Spin

S^2

S**2 before annihilation = 4.0553

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5885 -0.5480 -1.3905 1.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-799.5633 -785.9287 -784.5616 -1.6018 -1.5110 -5.3687

JOB |

Energies

Energy Value Units
SCF Done: -4300.22548870 Eh
Zero-point correction 0.198349 Eh
Thermal correction to Energy 0.260078 Eh
Thermal correction to Enthalpy 0.261022 Eh
Thermal correction to Gibbs Free Energy 0.109217 Eh
Sum of electronic and zero-point Energies -4300.027139 Eh
Sum of electronic and thermal Energies -4299.965411 Eh
Sum of electronic and thermal Enthalpies -4299.964467 Eh
Sum of electronic and thermal Free Energies -4300.116272 Eh

Spin

S^2

S**2 before annihilation = 4.0554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5869 -0.5477 -1.3898 1.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-799.5838 -785.9506 -784.5779 -1.5982 -1.5220 -5.3637

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