GENERAL INFO

Title: /BrF NaCo-Int-2BrF-HMDS-NaBrBr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292247
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H20Br4CoF4NSi2Na
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: -2090.94224515 Eh

Spin

S^2

S**2 before annihilation = 3.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1782 -6.7877 -1.0492 6.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2779 -229.5609 -251.7210 -2.3258 0.6883 2.4998

JOB |

Energies

Energy Value Units
SCF Done: -2090.94224515 Eh
Zero-point correction 0.339200 Eh
Thermal correction to Energy 0.379716 Eh
Thermal correction to Enthalpy 0.380660 Eh
Thermal correction to Gibbs Free Energy 0.259201 Eh
Sum of electronic and zero-point Energies -2090.603045 Eh
Sum of electronic and thermal Energies -2090.562529 Eh
Sum of electronic and thermal Enthalpies -2090.561585 Eh
Sum of electronic and thermal Free Energies -2090.683044 Eh

Spin

S^2

S**2 before annihilation = 3.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1782 -6.7877 -1.0492 6.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2779 -229.5609 -251.7210 -2.3258 0.6883 2.4998

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