GENERAL INFO

Title: /BrF NaCo-Int-2BrF-HMDS-NaFF-dispfbbffb-dispbbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292245
Program: Gaussian 16 ES64L-G16RevB.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: -2090.94090312 Eh

Spin

S^2

S**2 before annihilation = 3.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 -6.7936 1.6285 7.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2661 -228.6753 -252.5784 0.8127 -2.9702 -5.8044

JOB |

Energies

Energy Value Units
SCF Done: -2090.94090312 Eh
Zero-point correction 0.339028 Eh
Thermal correction to Energy 0.379558 Eh
Thermal correction to Enthalpy 0.380502 Eh
Thermal correction to Gibbs Free Energy 0.258299 Eh
Sum of electronic and zero-point Energies -2090.601875 Eh
Sum of electronic and thermal Energies -2090.561345 Eh
Sum of electronic and thermal Enthalpies -2090.560401 Eh
Sum of electronic and thermal Free Energies -2090.682604 Eh

Spin

S^2

S**2 before annihilation = 3.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 -6.7936 1.6285 7.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2661 -228.6753 -252.5784 0.8127 -2.9702 -5.8044

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