GENERAL INFO

Title: TS3_conf17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479582
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: -1889.72047643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5531 -2.2161 1.2447 8.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5802 -249.8996 -235.5131 6.2360 -1.8665 0.0883

JOB |

Energies

Energy Value Units
SCF Done: -1889.72047643 Eh
Zero-point correction 0.911147 Eh
Thermal correction to Energy 0.957150 Eh
Thermal correction to Enthalpy 0.958094 Eh
Thermal correction to Gibbs Free Energy 0.835276 Eh
Sum of electronic and zero-point Energies -1888.809329 Eh
Sum of electronic and thermal Energies -1888.763327 Eh
Sum of electronic and thermal Enthalpies -1888.762383 Eh
Sum of electronic and thermal Free Energies -1888.885200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5531 -2.2162 1.2447 8.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5802 -249.8996 -235.5131 6.2360 -1.8665 0.0883

Report data Creative Commons License
This HTML file Creative Commons License