GENERAL INFO

Title: TS3_conf21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479570
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: -1889.71914629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0862 -1.5397 0.3941 9.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7213 -248.9741 -236.9297 5.7596 -0.3078 0.5324

JOB |

Energies

Energy Value Units
SCF Done: -1889.71914629 Eh
Zero-point correction 0.911083 Eh
Thermal correction to Energy 0.957189 Eh
Thermal correction to Enthalpy 0.958133 Eh
Thermal correction to Gibbs Free Energy 0.834726 Eh
Sum of electronic and zero-point Energies -1888.808063 Eh
Sum of electronic and thermal Energies -1888.761957 Eh
Sum of electronic and thermal Enthalpies -1888.761013 Eh
Sum of electronic and thermal Free Energies -1888.884420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0862 -1.5397 0.3941 9.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7213 -248.9740 -236.9297 5.7597 -0.3078 0.5324

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