GENERAL INFO

Title: I4_PMDETA_Na_toluene_SiEt3Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479521
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C22H45ClN3SiNa
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: -1941.47318047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6428 -1.4417 1.8777 13.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2893 -185.1081 -185.3615 0.0247 3.9651 5.3863

JOB |

Energies

Energy Value Units
SCF Done: -1941.47318047 Eh
Zero-point correction 0.650603 Eh
Thermal correction to Energy 0.688834 Eh
Thermal correction to Enthalpy 0.689779 Eh
Thermal correction to Gibbs Free Energy 0.575343 Eh
Sum of electronic and zero-point Energies -1940.822578 Eh
Sum of electronic and thermal Energies -1940.784346 Eh
Sum of electronic and thermal Enthalpies -1940.783402 Eh
Sum of electronic and thermal Free Energies -1940.897838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6428 -1.4417 1.8776 13.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2893 -185.1080 -185.3615 0.0247 3.9651 5.3863

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