GENERAL INFO

Title: /intermediates NaCoHMDS-prod-tC6F5-mono
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216841
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H36CoF5N2Si4Na
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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: -2781.56404375 Eh

Spin

S^2

S**2 before annihilation = 3.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7530 0.0004 0.0003 9.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7621 -232.5954 -217.9825 -0.0000 0.0008 1.5628

JOB |

Energies

Energy Value Units
SCF Done: -2781.56404375 Eh
Zero-point correction 0.516913 Eh
Thermal correction to Energy 0.561894 Eh
Thermal correction to Enthalpy 0.562838 Eh
Thermal correction to Gibbs Free Energy 0.441332 Eh
Sum of electronic and zero-point Energies -2781.047131 Eh
Sum of electronic and thermal Energies -2781.002150 Eh
Sum of electronic and thermal Enthalpies -2781.001206 Eh
Sum of electronic and thermal Free Energies -2781.122711 Eh

Spin

S^2

S**2 before annihilation = 3.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7530 0.0004 0.0003 9.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7621 -232.5954 -217.9825 -0.0000 0.0008 1.5628

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