GENERAL INFO

Title: /BrF NaCo-Int-HMDS-2BrF_NaBr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292244
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: -2090.95621666 Eh

Spin

S^2

S**2 before annihilation = 3.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3995 6.9946 -2.7079 8.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7224 -224.2023 -248.1362 7.5173 -5.9432 -3.5804

JOB |

Energies

Energy Value Units
SCF Done: -2090.95621666 Eh
Zero-point correction 0.339179 Eh
Thermal correction to Energy 0.378679 Eh
Thermal correction to Enthalpy 0.379623 Eh
Thermal correction to Gibbs Free Energy 0.260715 Eh
Sum of electronic and zero-point Energies -2090.617038 Eh
Sum of electronic and thermal Energies -2090.577538 Eh
Sum of electronic and thermal Enthalpies -2090.576594 Eh
Sum of electronic and thermal Free Energies -2090.695502 Eh

Spin

S^2

S**2 before annihilation = 3.7596

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3995 6.9946 -2.7079 8.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7224 -224.2023 -248.1362 7.5173 -5.9432 -3.5804

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