GENERAL INFO

Title: /BrF NaCo-Int-HMDS-2BrF_NaF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292243
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: -2090.95937532 Eh

Spin

S^2

S**2 before annihilation = 3.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8262 7.9254 0.3513 9.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7882 -228.8421 -246.5106 12.1401 1.3787 3.5185

JOB |

Energies

Energy Value Units
SCF Done: -2090.95937532 Eh
Zero-point correction 0.338856 Eh
Thermal correction to Energy 0.379319 Eh
Thermal correction to Enthalpy 0.380264 Eh
Thermal correction to Gibbs Free Energy 0.257839 Eh
Sum of electronic and zero-point Energies -2090.620519 Eh
Sum of electronic and thermal Energies -2090.580056 Eh
Sum of electronic and thermal Enthalpies -2090.579112 Eh
Sum of electronic and thermal Free Energies -2090.701536 Eh

Spin

S^2

S**2 before annihilation = 3.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8262 7.9254 0.3513 9.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7882 -228.8421 -246.5106 12.1401 1.3787 3.5185

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