GENERAL INFO

Title: /reactant NaHMDS-2ben
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216847
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H30NSi2Na
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: -1499.92802097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0116 -0.1282 0.3784 8.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0136 -150.2108 -148.5020 -0.2108 -0.7325 -0.5159

JOB |

Energies

Energy Value Units
SCF Done: -1499.92802097 Eh
Zero-point correction 0.435111 Eh
Thermal correction to Energy 0.465637 Eh
Thermal correction to Enthalpy 0.466582 Eh
Thermal correction to Gibbs Free Energy 0.370642 Eh
Sum of electronic and zero-point Energies -1499.492910 Eh
Sum of electronic and thermal Energies -1499.462384 Eh
Sum of electronic and thermal Enthalpies -1499.461439 Eh
Sum of electronic and thermal Free Energies -1499.557379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0116 -0.1282 0.3784 8.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0136 -150.2108 -148.5020 -0.2108 -0.7325 -0.5159

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