GENERAL INFO

Title: /figureS1 1I1Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319984
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H55N4SiNa
Calculation type: Geometry optimization Minimum
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: -1618.21704157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8140 -6.5756 0.3212 8.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7537 -209.8117 -200.2977 4.8875 1.1027 -0.2379

JOB |

Energies

Energy Value Units
SCF Done: -1618.21704157 Eh
Zero-point correction 0.775906 Eh
Thermal correction to Energy 0.817501 Eh
Thermal correction to Enthalpy 0.818445 Eh
Thermal correction to Gibbs Free Energy 0.703665 Eh
Sum of electronic and zero-point Energies -1617.441135 Eh
Sum of electronic and thermal Energies -1617.399540 Eh
Sum of electronic and thermal Enthalpies -1617.398596 Eh
Sum of electronic and thermal Free Energies -1617.513376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8140 -6.5756 0.3212 8.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7536 -209.8117 -200.2977 4.8875 1.1027 -0.2379

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