GENERAL INFO

Title: /Anisole-alternative-TSs Na2_PMDETA_SiMe3-dimer_scanCHb_ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280967
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: -2610.15573708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3103 3.5660 0.4626 8.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8714 -323.5170 -289.4120 47.8386 5.8930 0.8303

JOB |

Energies

Energy Value Units
SCF Done: -2610.15573708 Eh
Zero-point correction 1.071506 Eh
Thermal correction to Energy 1.133791 Eh
Thermal correction to Enthalpy 1.134736 Eh
Thermal correction to Gibbs Free Energy 0.976263 Eh
Sum of electronic and zero-point Energies -2609.084231 Eh
Sum of electronic and thermal Energies -2609.021946 Eh
Sum of electronic and thermal Enthalpies -2609.021001 Eh
Sum of electronic and thermal Free Energies -2609.179474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3103 3.5660 0.4625 8.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8714 -323.5170 -289.4119 47.8386 5.8929 0.8304

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