GENERAL INFO

Title: d-TSiPr_PMDETA_Na_TMP_H_iPr3Si_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479548
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C27H62ClN4SiNa
Calculation type: Geometry optimization TS
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: -2196.96172040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9436 -4.1683 -0.6042 8.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2845 -235.5535 -234.3864 -6.7543 0.2356 -4.2636

JOB |

Energies

Energy Value Units
SCF Done: -2196.96172040 Eh
Zero-point correction 0.878167 Eh
Thermal correction to Energy 0.923482 Eh
Thermal correction to Enthalpy 0.924426 Eh
Thermal correction to Gibbs Free Energy 0.803960 Eh
Sum of electronic and zero-point Energies -2196.083553 Eh
Sum of electronic and thermal Energies -2196.038239 Eh
Sum of electronic and thermal Enthalpies -2196.037295 Eh
Sum of electronic and thermal Free Energies -2196.157760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9436 -4.1683 -0.6042 8.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2845 -235.5535 -234.3864 -6.7543 0.2356 -4.2636

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