GENERAL INFO

Title: /Cl NaCo-Int-HMDS-2Cl3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292238
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H22Cl6CoNSi2Na
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: -4401.26828491 Eh

Spin

S^2

S**2 before annihilation = 3.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4617 6.9982 -1.8312 8.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9527 -230.4827 -236.0855 -7.3118 4.0973 -5.7160

JOB |

Energies

Energy Value Units
SCF Done: -4401.26828491 Eh
Zero-point correction 0.355274 Eh
Thermal correction to Energy 0.393323 Eh
Thermal correction to Enthalpy 0.394267 Eh
Thermal correction to Gibbs Free Energy 0.280728 Eh
Sum of electronic and zero-point Energies -4400.913011 Eh
Sum of electronic and thermal Energies -4400.874962 Eh
Sum of electronic and thermal Enthalpies -4400.874017 Eh
Sum of electronic and thermal Free Energies -4400.987557 Eh

Spin

S^2

S**2 before annihilation = 3.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4617 6.9982 -1.8312 8.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9527 -230.4827 -236.0855 -7.3118 4.0973 -5.7160

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