GENERAL INFO

Title: TS3_conf14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479585
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: -1889.72087638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6846 -2.2937 0.6268 9.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7016 -249.2141 -236.1822 6.4733 -1.7765 0.6346

JOB |

Energies

Energy Value Units
SCF Done: -1889.72087638 Eh
Zero-point correction 0.910970 Eh
Thermal correction to Energy 0.957032 Eh
Thermal correction to Enthalpy 0.957976 Eh
Thermal correction to Gibbs Free Energy 0.835204 Eh
Sum of electronic and zero-point Energies -1888.809906 Eh
Sum of electronic and thermal Energies -1888.763844 Eh
Sum of electronic and thermal Enthalpies -1888.762900 Eh
Sum of electronic and thermal Free Energies -1888.885672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6846 -2.2937 0.6268 9.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7016 -249.2142 -236.1822 6.4733 -1.7765 0.6346

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