GENERAL INFO

Title: /Cl NaCo-Int-2Cl3-HMDS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292240
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: -4401.25460493 Eh

Spin

S^2

S**2 before annihilation = 3.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1372 -7.3486 -0.5294 7.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.4953 -222.1367 -241.2032 -3.1477 -0.8730 0.6255

JOB |

Energies

Energy Value Units
SCF Done: -4401.25460493 Eh
Zero-point correction 0.355478 Eh
Thermal correction to Energy 0.393600 Eh
Thermal correction to Enthalpy 0.394544 Eh
Thermal correction to Gibbs Free Energy 0.281086 Eh
Sum of electronic and zero-point Energies -4400.899127 Eh
Sum of electronic and thermal Energies -4400.861005 Eh
Sum of electronic and thermal Enthalpies -4400.860061 Eh
Sum of electronic and thermal Free Energies -4400.973519 Eh

Spin

S^2

S**2 before annihilation = 3.7610

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1372 -7.3486 -0.5294 7.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.4953 -222.1367 -241.2032 -3.1477 -0.8730 0.6255

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