GENERAL INFO

Title: I9_dimer_PMDETA_Na_1a_SiEt3Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479538
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C50H103ClN6Si3Na2
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: -3948.72613079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7897 -6.8017 3.8378 8.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.2434 -446.6495 -435.2798 -24.7196 -8.5985 10.7874

JOB |

Energies

Energy Value Units
SCF Done: -3948.72613079 Eh
Zero-point correction 1.485636 Eh
Thermal correction to Energy 1.570194 Eh
Thermal correction to Enthalpy 1.571138 Eh
Thermal correction to Gibbs Free Energy 1.362791 Eh
Sum of electronic and zero-point Energies -3947.240495 Eh
Sum of electronic and thermal Energies -3947.155937 Eh
Sum of electronic and thermal Enthalpies -3947.154992 Eh
Sum of electronic and thermal Free Energies -3947.363340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7897 -6.8017 3.8378 8.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.2435 -446.6496 -435.2799 -24.7196 -8.5985 10.7874

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