GENERAL INFO

Title: TS3_conf2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479581
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: -1889.72186828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7468 -1.6582 1.0280 8.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0678 -249.2692 -236.7138 5.8450 -1.8197 0.4887

JOB |

Energies

Energy Value Units
SCF Done: -1889.72186828 Eh
Zero-point correction 0.910761 Eh
Thermal correction to Energy 0.957124 Eh
Thermal correction to Enthalpy 0.958068 Eh
Thermal correction to Gibbs Free Energy 0.833368 Eh
Sum of electronic and zero-point Energies -1888.811107 Eh
Sum of electronic and thermal Energies -1888.764745 Eh
Sum of electronic and thermal Enthalpies -1888.763800 Eh
Sum of electronic and thermal Free Energies -1888.888500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7468 -1.6582 1.0281 8.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0678 -249.2691 -236.7138 5.8450 -1.8197 0.4887

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