GENERAL INFO

Title: TS4D_PMDETA_arm_out_Na_1a_SiEt3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479534
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C28H59ClN3Si2Na
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: -2467.99214125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9078 -4.2127 -1.8833 22.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1373 -226.6743 -246.3487 4.5265 -24.8625 3.8520

JOB |

Energies

Energy Value Units
SCF Done: -2467.99214125 Eh
Zero-point correction 0.844827 Eh
Thermal correction to Energy 0.892460 Eh
Thermal correction to Enthalpy 0.893405 Eh
Thermal correction to Gibbs Free Energy 0.761706 Eh
Sum of electronic and zero-point Energies -2467.147315 Eh
Sum of electronic and thermal Energies -2467.099681 Eh
Sum of electronic and thermal Enthalpies -2467.098737 Eh
Sum of electronic and thermal Free Energies -2467.230435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9078 -4.2127 -1.8832 22.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1373 -226.6743 -246.3486 4.5265 -24.8626 3.8520

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