GENERAL INFO

Title: d-TSEt_conf4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479591
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C24H56ClN4SiNa
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: -2079.05652368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1005 -3.0576 -0.1417 7.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6747 -216.7427 -214.7666 -6.8535 -0.9255 -4.6385

JOB |

Energies

Energy Value Units
SCF Done: -2079.05652368 Eh
Zero-point correction 0.791656 Eh
Thermal correction to Energy 0.833407 Eh
Thermal correction to Enthalpy 0.834352 Eh
Thermal correction to Gibbs Free Energy 0.719657 Eh
Sum of electronic and zero-point Energies -2078.264868 Eh
Sum of electronic and thermal Energies -2078.223116 Eh
Sum of electronic and thermal Enthalpies -2078.222172 Eh
Sum of electronic and thermal Free Energies -2078.336867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1005 -3.0576 -0.1417 7.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6747 -216.7427 -214.7666 -6.8535 -0.9255 -4.6385

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