GENERAL INFO

Title: /reactant Co-2HMDSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216850
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C12H36CoN2Si4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1891.58433869 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7601

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 -0.0614 -0.3838 0.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8173 -157.6202 -160.3169 -1.1105 -0.0841 0.0349

JOB |

Energies

Energy Value Units
SCF Done: -1891.58433869 Eh
Zero-point correction 0.462295 Eh
Thermal correction to Energy 0.497606 Eh
Thermal correction to Enthalpy 0.498550 Eh
Thermal correction to Gibbs Free Energy 0.394064 Eh
Sum of electronic and zero-point Energies -1891.122043 Eh
Sum of electronic and thermal Energies -1891.086732 Eh
Sum of electronic and thermal Enthalpies -1891.085788 Eh
Sum of electronic and thermal Free Energies -1891.190275 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7601

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 -0.0614 -0.3838 0.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8173 -157.6202 -160.3169 -1.1105 -0.0841 0.0349

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