GENERAL INFO

Title: TS3_conf20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479571
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: -1889.72038882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4790 -2.4384 0.7223 8.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0630 -249.5367 -236.0508 6.6904 -1.1507 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -1889.72038882 Eh
Zero-point correction 0.910832 Eh
Thermal correction to Energy 0.956916 Eh
Thermal correction to Enthalpy 0.957860 Eh
Thermal correction to Gibbs Free Energy 0.835372 Eh
Sum of electronic and zero-point Energies -1888.809557 Eh
Sum of electronic and thermal Energies -1888.763473 Eh
Sum of electronic and thermal Enthalpies -1888.762529 Eh
Sum of electronic and thermal Free Energies -1888.885016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4790 -2.4384 0.7223 8.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0631 -249.5367 -236.0509 6.6904 -1.1508 0.0181

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