GENERAL INFO

Title: /intermediates NaCo-Int-3C6F5b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216844
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C18CoF15Na
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: -2490.21730671 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7613

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 1.6038 6.4484 6.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1475 -213.9365 -191.8379 -2.0475 0.8468 3.2789

JOB |

Energies

Energy Value Units
SCF Done: -2490.21730671 Eh
Zero-point correction 0.149721 Eh
Thermal correction to Energy 0.182448 Eh
Thermal correction to Enthalpy 0.183392 Eh
Thermal correction to Gibbs Free Energy 0.078265 Eh
Sum of electronic and zero-point Energies -2490.067585 Eh
Sum of electronic and thermal Energies -2490.034859 Eh
Sum of electronic and thermal Enthalpies -2490.033915 Eh
Sum of electronic and thermal Free Energies -2490.139042 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7613

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 1.6038 6.4484 6.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1475 -213.9365 -191.8379 -2.0475 0.8468 3.2789

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