GENERAL INFO

Title: TS3_conf23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479568
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: -1889.71939657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0152 -2.6528 2.1853 8.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2768 -249.2988 -236.1891 7.4116 -3.5760 -1.1132

JOB |

Energies

Energy Value Units
SCF Done: -1889.71939657 Eh
Zero-point correction 0.911021 Eh
Thermal correction to Energy 0.957063 Eh
Thermal correction to Enthalpy 0.958007 Eh
Thermal correction to Gibbs Free Energy 0.835099 Eh
Sum of electronic and zero-point Energies -1888.808375 Eh
Sum of electronic and thermal Energies -1888.762334 Eh
Sum of electronic and thermal Enthalpies -1888.761389 Eh
Sum of electronic and thermal Free Energies -1888.884297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0152 -2.6528 2.1853 8.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2769 -249.2988 -236.1892 7.4117 -3.5760 -1.1132

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