GENERAL INFO

Title: /figureS1 1I4Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319980
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: -1618.21864992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7187 -7.9112 0.3124 8.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7801 -199.4212 -201.2284 13.6672 1.0543 1.6721

JOB |

Energies

Energy Value Units
SCF Done: -1618.21864992 Eh
Zero-point correction 0.776303 Eh
Thermal correction to Energy 0.817863 Eh
Thermal correction to Enthalpy 0.818807 Eh
Thermal correction to Gibbs Free Energy 0.702911 Eh
Sum of electronic and zero-point Energies -1617.442347 Eh
Sum of electronic and thermal Energies -1617.400787 Eh
Sum of electronic and thermal Enthalpies -1617.399843 Eh
Sum of electronic and thermal Free Energies -1617.515739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7187 -7.9112 0.3124 8.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7801 -199.4212 -201.2284 13.6671 1.0543 1.6721

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