GENERAL INFO

Title: SiW11Fe-NO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: FeNO40SiW11
Calculation type: Geometry optimization Minimum
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: -4222.69386174 Eh

Spin

S^2

S**2 before annihilation = 4.8894

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5122 -0.0149 -0.9428 1.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-787.8847 -777.4527 -757.4649 0.1037 -1.1575 0.0926

JOB |

Energies

Energy Value Units
SCF Done: -4222.69386174 Eh
Zero-point correction 0.154536 Eh
Thermal correction to Energy 0.214962 Eh
Thermal correction to Enthalpy 0.215907 Eh
Thermal correction to Gibbs Free Energy 0.065144 Eh
Sum of electronic and zero-point Energies -4222.539325 Eh
Sum of electronic and thermal Energies -4222.478899 Eh
Sum of electronic and thermal Enthalpies -4222.477955 Eh
Sum of electronic and thermal Free Energies -4222.628717 Eh

Spin

S^2

S**2 before annihilation = 4.8894

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5122 -0.0150 -0.9428 1.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-787.8850 -777.4529 -757.4653 0.1036 -1.1574 0.0928

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