GENERAL INFO

Title: d-I2Et_PMDETA_Na_Cl_Et3Si_TMPH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479549
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C24H56ClN4SiNa
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: -2079.07669129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9425 -4.0805 -1.7236 7.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5155 -204.4839 -211.0804 -0.7612 4.8825 -1.9428

JOB |

Energies

Energy Value Units
SCF Done: -2079.07669129 Eh
Zero-point correction 0.796032 Eh
Thermal correction to Energy 0.838790 Eh
Thermal correction to Enthalpy 0.839734 Eh
Thermal correction to Gibbs Free Energy 0.721686 Eh
Sum of electronic and zero-point Energies -2078.280659 Eh
Sum of electronic and thermal Energies -2078.237902 Eh
Sum of electronic and thermal Enthalpies -2078.236958 Eh
Sum of electronic and thermal Free Energies -2078.355006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9425 -4.0805 -1.7236 7.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5155 -204.4840 -211.0804 -0.7612 4.8825 -1.9429

Report data Creative Commons License
This HTML file Creative Commons License