GENERAL INFO

Title: d-TSEt_conf3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479592
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: -2079.05618844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5587 -2.5122 -0.1555 7.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2716 -217.2755 -213.8142 -7.2515 -0.2695 -5.0029

JOB |

Energies

Energy Value Units
SCF Done: -2079.05618844 Eh
Zero-point correction 0.791380 Eh
Thermal correction to Energy 0.833331 Eh
Thermal correction to Enthalpy 0.834275 Eh
Thermal correction to Gibbs Free Energy 0.718694 Eh
Sum of electronic and zero-point Energies -2078.264808 Eh
Sum of electronic and thermal Energies -2078.222857 Eh
Sum of electronic and thermal Enthalpies -2078.221913 Eh
Sum of electronic and thermal Free Energies -2078.337495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5587 -2.5122 -0.1555 7.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2716 -217.2755 -213.8142 -7.2515 -0.2695 -5.0029

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