GENERAL INFO

Title: TS3_PMDETA_Na1_TMP_H_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479542
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C31H63N4SiNa
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: -1889.72319608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5325 -2.1718 0.9226 8.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6867 -248.9541 -236.4117 5.9742 -1.9374 0.7139

JOB |

Energies

Energy Value Units
SCF Done: -1889.72319608 Eh
Zero-point correction 0.910777 Eh
Thermal correction to Energy 0.956932 Eh
Thermal correction to Enthalpy 0.957876 Eh
Thermal correction to Gibbs Free Energy 0.834381 Eh
Sum of electronic and zero-point Energies -1888.812419 Eh
Sum of electronic and thermal Energies -1888.766264 Eh
Sum of electronic and thermal Enthalpies -1888.765320 Eh
Sum of electronic and thermal Free Energies -1888.888815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5325 -2.1719 0.9226 8.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6867 -248.9541 -236.4118 5.9742 -1.9374 0.7139

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