GENERAL INFO

Title: TS3C_PMDETA_Na_TMP_far_H_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479532
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: -1889.70169209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3246 -2.8483 0.3813 12.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7350 -255.5265 -237.6848 -3.6692 0.7333 -2.2763

JOB |

Energies

Energy Value Units
SCF Done: -1889.70169209 Eh
Zero-point correction 0.909691 Eh
Thermal correction to Energy 0.956025 Eh
Thermal correction to Enthalpy 0.956969 Eh
Thermal correction to Gibbs Free Energy 0.832507 Eh
Sum of electronic and zero-point Energies -1888.792001 Eh
Sum of electronic and thermal Energies -1888.745667 Eh
Sum of electronic and thermal Enthalpies -1888.744723 Eh
Sum of electronic and thermal Free Energies -1888.869185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3246 -2.8483 0.3813 12.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7351 -255.5265 -237.6848 -3.6692 0.7333 -2.2763

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