GENERAL INFO

Title: /Anisole-alternative-TSs Na2_PMDETA_SiMe3-dimer_New-fix_tsb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C33H76N6OSi2Na2
Calculation type: Geometry optimization TS
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: -2610.15250416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6118 -0.7947 5.7565 7.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4172 -312.6717 -295.8599 0.4697 -2.4267 6.1876

JOB |

Energies

Energy Value Units
SCF Done: -2610.15250416 Eh
Zero-point correction 1.071341 Eh
Thermal correction to Energy 1.133802 Eh
Thermal correction to Enthalpy 1.134747 Eh
Thermal correction to Gibbs Free Energy 0.974986 Eh
Sum of electronic and zero-point Energies -2609.081163 Eh
Sum of electronic and thermal Energies -2609.018702 Eh
Sum of electronic and thermal Enthalpies -2609.017758 Eh
Sum of electronic and thermal Free Energies -2609.177518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6119 -0.7947 5.7565 7.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4173 -312.6717 -295.8599 0.4697 -2.4267 6.1876

Report data Creative Commons License
This HTML file Creative Commons License