GENERAL INFO

Title: I4_homodimer_PMDETA_Na_toluene_SiEt3Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479519
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: -2895.60782868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8742 -7.9436 -2.0487 9.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5522 -347.5616 -305.0878 -5.7357 8.3263 1.3506

JOB |

Energies

Energy Value Units
SCF Done: -2895.60782868 Eh
Zero-point correction 1.102132 Eh
Thermal correction to Energy 1.164568 Eh
Thermal correction to Enthalpy 1.165513 Eh
Thermal correction to Gibbs Free Energy 1.002902 Eh
Sum of electronic and zero-point Energies -2894.505697 Eh
Sum of electronic and thermal Energies -2894.443260 Eh
Sum of electronic and thermal Enthalpies -2894.442316 Eh
Sum of electronic and thermal Free Energies -2894.604926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8743 -7.9436 -2.0487 9.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5523 -347.5618 -305.0879 -5.7358 8.3263 1.3506

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