GENERAL INFO

Title: /figureS1 1I3Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319982
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: -1618.22935741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3758 7.5656 2.7776 8.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3231 -213.9365 -199.1787 -10.7281 -1.2174 -8.3436

JOB |

Energies

Energy Value Units
SCF Done: -1618.22935741 Eh
Zero-point correction 0.779086 Eh
Thermal correction to Energy 0.819807 Eh
Thermal correction to Enthalpy 0.820751 Eh
Thermal correction to Gibbs Free Energy 0.709323 Eh
Sum of electronic and zero-point Energies -1617.450272 Eh
Sum of electronic and thermal Energies -1617.409550 Eh
Sum of electronic and thermal Enthalpies -1617.408606 Eh
Sum of electronic and thermal Free Energies -1617.520034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3758 7.5656 2.7776 8.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3231 -213.9365 -199.1787 -10.7281 -1.2174 -8.3436

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