GENERAL INFO

Title: TS3_conf12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479578
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: -1889.72045024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2439 -2.6754 1.4695 8.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4045 -248.6920 -236.0432 6.6683 -2.7879 0.1109

JOB |

Energies

Energy Value Units
SCF Done: -1889.72045024 Eh
Zero-point correction 0.910731 Eh
Thermal correction to Energy 0.956946 Eh
Thermal correction to Enthalpy 0.957890 Eh
Thermal correction to Gibbs Free Energy 0.834440 Eh
Sum of electronic and zero-point Energies -1888.809719 Eh
Sum of electronic and thermal Energies -1888.763504 Eh
Sum of electronic and thermal Enthalpies -1888.762560 Eh
Sum of electronic and thermal Free Energies -1888.886010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2439 -2.6754 1.4695 8.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4044 -248.6919 -236.0432 6.6683 -2.7879 0.1110

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