GENERAL INFO

Title: /Anisole-alternative-TSs Na2_PMDETA_SiMe3-dimer_scanCH2-ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280968
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: -2610.16694569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3700 -4.7281 4.1388 8.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7671 -311.9304 -290.2882 -24.4700 6.9389 -3.2633

JOB |

Energies

Energy Value Units
SCF Done: -2610.16694569 Eh
Zero-point correction 1.071522 Eh
Thermal correction to Energy 1.133536 Eh
Thermal correction to Enthalpy 1.134480 Eh
Thermal correction to Gibbs Free Energy 0.977865 Eh
Sum of electronic and zero-point Energies -2609.095423 Eh
Sum of electronic and thermal Energies -2609.033410 Eh
Sum of electronic and thermal Enthalpies -2609.032466 Eh
Sum of electronic and thermal Free Energies -2609.189080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3700 -4.7281 4.1388 8.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7671 -311.9304 -290.2882 -24.4701 6.9389 -3.2633

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