GENERAL INFO

Title: SiW11Ni-TS1-PCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: HNNiO40SiW11
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 3

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: -4269.08859174 Eh

Spin

S^2

S**2 before annihilation = 2.6645

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0001 -0.0290 -1.3504 2.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-777.6293 -778.3169 -776.5877 -5.6412 -3.2608 -2.6915

JOB |

Energies

Energy Value Units
SCF Done: -4269.08859174 Eh
Zero-point correction 0.159871 Eh
Thermal correction to Energy 0.220064 Eh
Thermal correction to Enthalpy 0.221009 Eh
Thermal correction to Gibbs Free Energy 0.072652 Eh
Sum of electronic and zero-point Energies -4268.928721 Eh
Sum of electronic and thermal Energies -4268.868527 Eh
Sum of electronic and thermal Enthalpies -4268.867583 Eh
Sum of electronic and thermal Free Energies -4269.015940 Eh

Spin

S^2

S**2 before annihilation = 2.6645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0001 -0.0289 -1.3503 2.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-777.6322 -778.3190 -776.5903 -5.6407 -3.2610 -2.6913

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