GENERAL INFO

Title: /figure_1 1I3LiE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319986
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H55LiN4Si
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: -1463.49160030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5933 6.2189 0.5376 7.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1051 -193.6319 -195.4510 9.4546 0.7807 -1.1967

JOB |

Energies

Energy Value Units
SCF Done: -1463.49160030 Eh
Zero-point correction 0.778725 Eh
Thermal correction to Energy 0.819482 Eh
Thermal correction to Enthalpy 0.820426 Eh
Thermal correction to Gibbs Free Energy 0.708208 Eh
Sum of electronic and zero-point Energies -1462.712876 Eh
Sum of electronic and thermal Energies -1462.672118 Eh
Sum of electronic and thermal Enthalpies -1462.671174 Eh
Sum of electronic and thermal Free Energies -1462.783392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5933 6.2189 0.5376 7.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1051 -193.6319 -195.4510 9.4546 0.7807 -1.1967

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