GENERAL INFO

Title: I5_homodimer_PMDETA_Na_Cl_toluene_SiEt3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479522
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C38H75ClN6SiNa2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2895.66336541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0865 -8.3800 -8.2219 14.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.7936 -308.7179 -323.3019 -1.4643 28.0118 -9.8419

JOB |

Energies

Energy Value Units
SCF Done: -2895.66336541 Eh
Zero-point correction 1.103945 Eh
Thermal correction to Energy 1.166318 Eh
Thermal correction to Enthalpy 1.167262 Eh
Thermal correction to Gibbs Free Energy 1.003560 Eh
Sum of electronic and zero-point Energies -2894.559421 Eh
Sum of electronic and thermal Energies -2894.497048 Eh
Sum of electronic and thermal Enthalpies -2894.496104 Eh
Sum of electronic and thermal Free Energies -2894.659805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0864 -8.3800 -8.2219 14.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.7936 -308.7179 -323.3019 -1.4643 28.0118 -9.8419

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