GENERAL INFO

Title: TS3_conf19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479563
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: -1889.72079954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6257 -2.1060 0.6116 8.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3312 -249.1279 -236.8048 6.4252 -0.7835 0.2106

JOB |

Energies

Energy Value Units
SCF Done: -1889.72079954 Eh
Zero-point correction 0.911296 Eh
Thermal correction to Energy 0.957268 Eh
Thermal correction to Enthalpy 0.958212 Eh
Thermal correction to Gibbs Free Energy 0.835741 Eh
Sum of electronic and zero-point Energies -1888.809503 Eh
Sum of electronic and thermal Energies -1888.763532 Eh
Sum of electronic and thermal Enthalpies -1888.762588 Eh
Sum of electronic and thermal Free Energies -1888.885059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6257 -2.1060 0.6115 8.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3312 -249.1279 -236.8047 6.4252 -0.7835 0.2106

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