GENERAL INFO

Title: d-TSEt_conf6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479588
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: -2079.05617946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7366 -3.9262 -0.5376 7.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7177 -215.8850 -213.4036 -9.0968 -0.6469 -4.3162

JOB |

Energies

Energy Value Units
SCF Done: -2079.05617946 Eh
Zero-point correction 0.791521 Eh
Thermal correction to Energy 0.833227 Eh
Thermal correction to Enthalpy 0.834171 Eh
Thermal correction to Gibbs Free Energy 0.720019 Eh
Sum of electronic and zero-point Energies -2078.264658 Eh
Sum of electronic and thermal Energies -2078.222953 Eh
Sum of electronic and thermal Enthalpies -2078.222008 Eh
Sum of electronic and thermal Free Energies -2078.336160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7367 -3.9261 -0.5376 7.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7177 -215.8850 -213.4036 -9.0969 -0.6469 -4.3162

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