GENERAL INFO

Title: d-I3Et_PMDETA_Na_Cl_Et3Si
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479552
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C15H37ClN3SiNa
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: -1669.98151192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7963 -0.0910 0.2473 7.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9769 -142.2314 -156.4202 -0.9487 1.5536 1.4175

JOB |

Energies

Energy Value Units
SCF Done: -1669.98151192 Eh
Zero-point correction 0.520396 Eh
Thermal correction to Energy 0.550929 Eh
Thermal correction to Enthalpy 0.551874 Eh
Thermal correction to Gibbs Free Energy 0.459333 Eh
Sum of electronic and zero-point Energies -1669.461116 Eh
Sum of electronic and thermal Energies -1669.430583 Eh
Sum of electronic and thermal Enthalpies -1669.429638 Eh
Sum of electronic and thermal Free Energies -1669.522179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7963 -0.0910 0.2473 7.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9769 -142.2314 -156.4202 -0.9487 1.5536 1.4175

Report data Creative Commons License
This HTML file Creative Commons License