GENERAL INFO

Title: /intermediates NaCo-3HMDS-C6F5Hb-disp-b2-reopt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216842
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C24H55CoF5N3Si6Na
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: -3655.43445724 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7568

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8502 2.2025 1.4072 7.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.2857 -305.6471 -298.5514 4.3625 7.5693 1.7643

JOB |

Energies

Energy Value Units
SCF Done: -3655.43445724 Eh
Zero-point correction 0.762927 Eh
Thermal correction to Energy 0.824612 Eh
Thermal correction to Enthalpy 0.825556 Eh
Thermal correction to Gibbs Free Energy 0.669131 Eh
Sum of electronic and zero-point Energies -3654.671530 Eh
Sum of electronic and thermal Energies -3654.609845 Eh
Sum of electronic and thermal Enthalpies -3654.608901 Eh
Sum of electronic and thermal Free Energies -3654.765326 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7568

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8502 2.2025 1.4072 7.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.2857 -305.6471 -298.5514 4.3625 7.5693 1.7643

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