GENERAL INFO

Title: TS3_conf25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479564
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: -1889.71712690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9768 -1.5239 0.2174 9.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1557 -249.5114 -237.0548 5.6673 0.7206 -1.5123

JOB |

Energies

Energy Value Units
SCF Done: -1889.71712690 Eh
Zero-point correction 0.910999 Eh
Thermal correction to Energy 0.957182 Eh
Thermal correction to Enthalpy 0.958127 Eh
Thermal correction to Gibbs Free Energy 0.834824 Eh
Sum of electronic and zero-point Energies -1888.806128 Eh
Sum of electronic and thermal Energies -1888.759945 Eh
Sum of electronic and thermal Enthalpies -1888.759000 Eh
Sum of electronic and thermal Free Energies -1888.882302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9768 -1.5239 0.2174 9.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1557 -249.5114 -237.0548 5.6673 0.7206 -1.5123

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