GENERAL INFO

Title: /BrF NaCoHMDS-prod-brBrF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292250
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H37Br2CoF2N2Si4Na
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: -2509.08447452 Eh

Spin

S^2

S**2 before annihilation = 3.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7590 7.7841 1.3579 7.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2935 -229.1998 -241.7341 2.1747 4.1703 4.5413

JOB |

Energies

Energy Value Units
SCF Done: -2509.08447452 Eh
Zero-point correction 0.517803 Eh
Thermal correction to Energy 0.564236 Eh
Thermal correction to Enthalpy 0.565180 Eh
Thermal correction to Gibbs Free Energy 0.436439 Eh
Sum of electronic and zero-point Energies -2508.566671 Eh
Sum of electronic and thermal Energies -2508.520238 Eh
Sum of electronic and thermal Enthalpies -2508.519294 Eh
Sum of electronic and thermal Free Energies -2508.648036 Eh

Spin

S^2

S**2 before annihilation = 3.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7590 7.7841 1.3579 7.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2935 -229.1998 -241.7341 2.1747 4.1703 4.5413

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