GENERAL INFO

Title: /figure_1 1I2E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319995
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: -1618.22596969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5608 6.8196 -0.3229 8.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5604 -201.7848 -195.0121 -13.3225 0.8751 0.9623

JOB |

Energies

Energy Value Units
SCF Done: -1618.22596969 Eh
Zero-point correction 0.778794 Eh
Thermal correction to Energy 0.819851 Eh
Thermal correction to Enthalpy 0.820795 Eh
Thermal correction to Gibbs Free Energy 0.707576 Eh
Sum of electronic and zero-point Energies -1617.447176 Eh
Sum of electronic and thermal Energies -1617.406119 Eh
Sum of electronic and thermal Enthalpies -1617.405175 Eh
Sum of electronic and thermal Free Energies -1617.518393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5608 6.8196 -0.3229 8.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5605 -201.7849 -195.0121 -13.3225 0.8751 0.9623

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