GENERAL INFO

Title: /Cl NaCoHMDS-prod-brCl3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292242
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: -3664.23499003 Eh

Spin

S^2

S**2 before annihilation = 3.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8951 -7.5212 1.3975 7.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5830 -227.7492 -238.1721 -2.2726 -0.8047 -6.1527

JOB |

Energies

Energy Value Units
SCF Done: -3664.23499003 Eh
Zero-point correction 0.526211 Eh
Thermal correction to Energy 0.571440 Eh
Thermal correction to Enthalpy 0.572384 Eh
Thermal correction to Gibbs Free Energy 0.447961 Eh
Sum of electronic and zero-point Energies -3663.708779 Eh
Sum of electronic and thermal Energies -3663.663550 Eh
Sum of electronic and thermal Enthalpies -3663.662606 Eh
Sum of electronic and thermal Free Energies -3663.787029 Eh

Spin

S^2

S**2 before annihilation = 3.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8951 -7.5212 1.3975 7.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5830 -227.7492 -238.1721 -2.2726 -0.8047 -6.1527

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