GENERAL INFO

Title: SiW11Ni-TS1-HSM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H3NNiO41SiW11
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: -4345.46237992 Eh

Spin

S^2

S**2 before annihilation = 2.6520

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9307 -0.1957 1.2185 4.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-791.2761 -783.7623 -780.9070 -4.8477 13.3088 0.6052

JOB |

Energies

Energy Value Units
SCF Done: -4345.46237996 Eh
Zero-point correction 0.184940 Eh
Thermal correction to Energy 0.246836 Eh
Thermal correction to Enthalpy 0.247781 Eh
Thermal correction to Gibbs Free Energy 0.095981 Eh
Sum of electronic and zero-point Energies -4345.277440 Eh
Sum of electronic and thermal Energies -4345.215544 Eh
Sum of electronic and thermal Enthalpies -4345.214599 Eh
Sum of electronic and thermal Free Energies -4345.366399 Eh

Spin

S^2

S**2 before annihilation = 2.6519

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9304 -0.1955 1.2177 4.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-791.2754 -783.7641 -780.9049 -4.8473 13.3086 0.6036

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