GENERAL INFO

Title: d-I1Et_PMDETA_Na_TMP_SiEt3Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479550
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C24H56ClN4SiNa
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: -2079.07928415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2998 -6.2396 0.8633 6.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1514 -226.6239 -211.4715 -9.0280 1.5396 2.6014

JOB |

Energies

Energy Value Units
SCF Done: -2079.07928415 Eh
Zero-point correction 0.794729 Eh
Thermal correction to Energy 0.837273 Eh
Thermal correction to Enthalpy 0.838217 Eh
Thermal correction to Gibbs Free Energy 0.720396 Eh
Sum of electronic and zero-point Energies -2078.284555 Eh
Sum of electronic and thermal Energies -2078.242011 Eh
Sum of electronic and thermal Enthalpies -2078.241067 Eh
Sum of electronic and thermal Free Energies -2078.358888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2998 -6.2396 0.8633 6.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1514 -226.6239 -211.4715 -9.0280 1.5396 2.6014

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