GENERAL INFO

Title: /intermediates NaCo-Int-HMDS-2C6F5-disp-b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216845
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C18H18CoF10NSi2Na
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: -2635.89688644 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7591

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2825 10.0343 -1.8519 11.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3013 -203.4906 -214.4243 -7.5515 -0.5575 -5.8764

JOB |

Energies

Energy Value Units
SCF Done: -2635.89688644 Eh
Zero-point correction 0.332123 Eh
Thermal correction to Energy 0.371546 Eh
Thermal correction to Enthalpy 0.372490 Eh
Thermal correction to Gibbs Free Energy 0.256525 Eh
Sum of electronic and zero-point Energies -2635.564763 Eh
Sum of electronic and thermal Energies -2635.525341 Eh
Sum of electronic and thermal Enthalpies -2635.524397 Eh
Sum of electronic and thermal Free Energies -2635.640362 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7591

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2825 10.0343 -1.8519 11.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3013 -203.4906 -214.4243 -7.5515 -0.5575 -5.8764

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