GENERAL INFO

Title: I10Me_homodimer_PMDETA_Na_Cl_1a_SiEt3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479546
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C47H97ClN6Si3Na2
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: -3830.83179338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3426 -11.8480 -8.8788 25.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.5763 -457.8731 -423.0756 -41.8183 -42.9557 -40.9593

JOB |

Energies

Energy Value Units
SCF Done: -3830.83179338 Eh
Zero-point correction 1.401988 Eh
Thermal correction to Energy 1.481580 Eh
Thermal correction to Enthalpy 1.482524 Eh
Thermal correction to Gibbs Free Energy 1.287672 Eh
Sum of electronic and zero-point Energies -3829.429805 Eh
Sum of electronic and thermal Energies -3829.350214 Eh
Sum of electronic and thermal Enthalpies -3829.349270 Eh
Sum of electronic and thermal Free Energies -3829.544121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3426 -11.8481 -8.8787 25.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.5761 -457.8730 -423.0755 -41.8183 -42.9558 -40.9594

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