GENERAL INFO

Title: TS3_conf18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479562
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: -1889.72088936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6144 -2.0035 1.3782 8.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5529 -248.8814 -235.5720 6.0824 -2.8334 0.2358

JOB |

Energies

Energy Value Units
SCF Done: -1889.72088936 Eh
Zero-point correction 0.911264 Eh
Thermal correction to Energy 0.957197 Eh
Thermal correction to Enthalpy 0.958141 Eh
Thermal correction to Gibbs Free Energy 0.835746 Eh
Sum of electronic and zero-point Energies -1888.809626 Eh
Sum of electronic and thermal Energies -1888.763692 Eh
Sum of electronic and thermal Enthalpies -1888.762748 Eh
Sum of electronic and thermal Free Energies -1888.885144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6144 -2.0035 1.3782 8.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5529 -248.8814 -235.5720 6.0824 -2.8334 0.2358

Report data Creative Commons License
This HTML file Creative Commons License