GENERAL INFO

Title: TS3_conf6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479580
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: -1889.72407577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6729 -2.3648 0.8086 9.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7393 -248.9907 -235.9966 6.3932 -2.5934 0.6540

JOB |

Energies

Energy Value Units
SCF Done: -1889.72407577 Eh
Zero-point correction 0.911116 Eh
Thermal correction to Energy 0.957094 Eh
Thermal correction to Enthalpy 0.958038 Eh
Thermal correction to Gibbs Free Energy 0.835956 Eh
Sum of electronic and zero-point Energies -1888.812960 Eh
Sum of electronic and thermal Energies -1888.766982 Eh
Sum of electronic and thermal Enthalpies -1888.766038 Eh
Sum of electronic and thermal Free Energies -1888.888120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6729 -2.3648 0.8086 9.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7393 -248.9908 -235.9965 6.3932 -2.5935 0.6540

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