GENERAL INFO

Title: TS3_conf5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479576
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: -1889.72351336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5519 -1.9634 1.0848 8.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.5995 -248.7851 -236.1940 5.8426 -2.4065 0.2296

JOB |

Energies

Energy Value Units
SCF Done: -1889.72351336 Eh
Zero-point correction 0.910860 Eh
Thermal correction to Energy 0.956927 Eh
Thermal correction to Enthalpy 0.957871 Eh
Thermal correction to Gibbs Free Energy 0.835358 Eh
Sum of electronic and zero-point Energies -1888.812654 Eh
Sum of electronic and thermal Energies -1888.766587 Eh
Sum of electronic and thermal Enthalpies -1888.765642 Eh
Sum of electronic and thermal Free Energies -1888.888156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5519 -1.9634 1.0848 8.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.5995 -248.7851 -236.1940 5.8426 -2.4065 0.2295

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