GENERAL INFO

Title: /Cl NaCoHMDS-prod-tCl3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292241
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H38Cl3CoN2Si4Na
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: -3664.24391542 Eh

Spin

S^2

S**2 before annihilation = 3.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7870 0.0000 0.0004 7.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3899 -241.3801 -235.9655 0.0003 0.0006 0.7668

JOB |

Energies

Energy Value Units
SCF Done: -3664.24391542 Eh
Zero-point correction 0.527728 Eh
Thermal correction to Energy 0.572107 Eh
Thermal correction to Enthalpy 0.573051 Eh
Thermal correction to Gibbs Free Energy 0.451713 Eh
Sum of electronic and zero-point Energies -3663.716188 Eh
Sum of electronic and thermal Energies -3663.671809 Eh
Sum of electronic and thermal Enthalpies -3663.670864 Eh
Sum of electronic and thermal Free Energies -3663.792202 Eh

Spin

S^2

S**2 before annihilation = 3.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7870 0.0000 0.0004 7.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3899 -241.3801 -235.9655 0.0003 0.0006 0.7668

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