GENERAL INFO

Title: d-TSEt_conf5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479590
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: -2079.05631216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3684 -4.1521 -0.1378 7.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4124 -215.5263 -214.8625 -7.5983 -1.6483 -4.3246

JOB |

Energies

Energy Value Units
SCF Done: -2079.05631216 Eh
Zero-point correction 0.791628 Eh
Thermal correction to Energy 0.833352 Eh
Thermal correction to Enthalpy 0.834296 Eh
Thermal correction to Gibbs Free Energy 0.719788 Eh
Sum of electronic and zero-point Energies -2078.264684 Eh
Sum of electronic and thermal Energies -2078.222961 Eh
Sum of electronic and thermal Enthalpies -2078.222016 Eh
Sum of electronic and thermal Free Energies -2078.336524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3684 -4.1521 -0.1378 7.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4123 -215.5263 -214.8625 -7.5982 -1.6483 -4.3246

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