GENERAL INFO

Title: TS3_conf13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479579
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C31H63N4SiNa
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: -1889.72173423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0406 -2.5119 1.8619 8.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4851 -249.6316 -236.1386 6.4933 -2.8360 -0.4558

JOB |

Energies

Energy Value Units
SCF Done: -1889.72173423 Eh
Zero-point correction 0.910988 Eh
Thermal correction to Energy 0.956942 Eh
Thermal correction to Enthalpy 0.957886 Eh
Thermal correction to Gibbs Free Energy 0.835922 Eh
Sum of electronic and zero-point Energies -1888.810746 Eh
Sum of electronic and thermal Energies -1888.764792 Eh
Sum of electronic and thermal Enthalpies -1888.763848 Eh
Sum of electronic and thermal Free Energies -1888.885812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0406 -2.5119 1.8619 8.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4850 -249.6315 -236.1386 6.4933 -2.8361 -0.4557

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