GENERAL INFO

Title: TS3_conf11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479574
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: -1889.72243884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1764 -2.1912 1.7837 8.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1656 -250.1056 -236.2971 6.1496 -2.5776 0.4150

JOB |

Energies

Energy Value Units
SCF Done: -1889.72243884 Eh
Zero-point correction 0.911286 Eh
Thermal correction to Energy 0.957217 Eh
Thermal correction to Enthalpy 0.958161 Eh
Thermal correction to Gibbs Free Energy 0.835881 Eh
Sum of electronic and zero-point Energies -1888.811153 Eh
Sum of electronic and thermal Energies -1888.765222 Eh
Sum of electronic and thermal Enthalpies -1888.764278 Eh
Sum of electronic and thermal Free Energies -1888.886558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1764 -2.1912 1.7837 8.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1655 -250.1055 -236.2971 6.1497 -2.5776 0.4150

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