GENERAL INFO

Title: /figure_1 1I3E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319993
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: -1618.22480983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8416 6.6980 0.6151 8.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6875 -196.6555 -198.9861 9.4690 0.7537 -0.6295

JOB |

Energies

Energy Value Units
SCF Done: -1618.22480983 Eh
Zero-point correction 0.776331 Eh
Thermal correction to Energy 0.817867 Eh
Thermal correction to Enthalpy 0.818811 Eh
Thermal correction to Gibbs Free Energy 0.704289 Eh
Sum of electronic and zero-point Energies -1617.448479 Eh
Sum of electronic and thermal Energies -1617.406943 Eh
Sum of electronic and thermal Enthalpies -1617.405999 Eh
Sum of electronic and thermal Free Energies -1617.520520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8416 6.6980 0.6151 8.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6876 -196.6555 -198.9861 9.4690 0.7537 -0.6295

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