GENERAL INFO

Title: /Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCH2_ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280970
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: -2610.13049213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1197 2.9947 2.8830 6.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6228 -301.5599 -296.8136 44.8110 -3.2727 -11.7071

JOB |

Energies

Energy Value Units
SCF Done: -2610.13049213 Eh
Zero-point correction 1.069944 Eh
Thermal correction to Energy 1.133008 Eh
Thermal correction to Enthalpy 1.133952 Eh
Thermal correction to Gibbs Free Energy 0.971152 Eh
Sum of electronic and zero-point Energies -2609.060548 Eh
Sum of electronic and thermal Energies -2608.997484 Eh
Sum of electronic and thermal Enthalpies -2608.996540 Eh
Sum of electronic and thermal Free Energies -2609.159340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1197 2.9947 2.8830 6.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6228 -301.5599 -296.8136 44.8110 -3.2727 -11.7071

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