GENERAL INFO

Title: /BrF NaCoHMDS-prod-brBrF2b-dispbbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292249
Program: Gaussian 09 ES64L-G09RevD.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: -2509.07873354 Eh

Spin

S^2

S**2 before annihilation = 3.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4155 -5.9624 2.1415 6.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0035 -234.6677 -241.9615 8.7916 -0.5600 -4.2971

JOB |

Energies

Energy Value Units
SCF Done: -2509.07873354 Eh
Zero-point correction 0.518524 Eh
Thermal correction to Energy 0.564967 Eh
Thermal correction to Enthalpy 0.565911 Eh
Thermal correction to Gibbs Free Energy 0.437361 Eh
Sum of electronic and zero-point Energies -2508.560209 Eh
Sum of electronic and thermal Energies -2508.513767 Eh
Sum of electronic and thermal Enthalpies -2508.512823 Eh
Sum of electronic and thermal Free Energies -2508.641372 Eh

Spin

S^2

S**2 before annihilation = 3.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4155 -5.9624 2.1415 6.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0035 -234.6677 -241.9615 8.7916 -0.5600 -4.2971

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