GENERAL INFO

Title: TS3_conf16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479583
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: -1889.71997807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2570 -2.0716 1.0772 9.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9012 -249.7305 -235.0067 6.0248 -3.0677 0.9057

JOB |

Energies

Energy Value Units
SCF Done: -1889.71997807 Eh
Zero-point correction 0.911028 Eh
Thermal correction to Energy 0.957103 Eh
Thermal correction to Enthalpy 0.958048 Eh
Thermal correction to Gibbs Free Energy 0.834705 Eh
Sum of electronic and zero-point Energies -1888.808950 Eh
Sum of electronic and thermal Energies -1888.762875 Eh
Sum of electronic and thermal Enthalpies -1888.761930 Eh
Sum of electronic and thermal Free Energies -1888.885273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2570 -2.0716 1.0772 9.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9013 -249.7306 -235.0068 6.0248 -3.0677 0.9056

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