GENERAL INFO

Title: d-TSEt_conf8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479587
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: -2079.05512821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3942 -3.5865 0.2524 8.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0488 -215.4575 -215.7891 -7.4172 -3.0224 -4.5033

JOB |

Energies

Energy Value Units
SCF Done: -2079.05512821 Eh
Zero-point correction 0.791704 Eh
Thermal correction to Energy 0.833204 Eh
Thermal correction to Enthalpy 0.834148 Eh
Thermal correction to Gibbs Free Energy 0.721380 Eh
Sum of electronic and zero-point Energies -2078.263424 Eh
Sum of electronic and thermal Energies -2078.221924 Eh
Sum of electronic and thermal Enthalpies -2078.220980 Eh
Sum of electronic and thermal Free Energies -2078.333748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3942 -3.5865 0.2524 8.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0488 -215.4574 -215.7891 -7.4172 -3.0224 -4.5033

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