GENERAL INFO

Title: TS3_conf8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479569
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: -1889.72177454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8447 -1.8251 0.7420 9.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1611 -248.4502 -236.7057 5.4050 -1.8368 1.1643

JOB |

Energies

Energy Value Units
SCF Done: -1889.72177454 Eh
Zero-point correction 0.910755 Eh
Thermal correction to Energy 0.956963 Eh
Thermal correction to Enthalpy 0.957907 Eh
Thermal correction to Gibbs Free Energy 0.833868 Eh
Sum of electronic and zero-point Energies -1888.811019 Eh
Sum of electronic and thermal Energies -1888.764812 Eh
Sum of electronic and thermal Enthalpies -1888.763868 Eh
Sum of electronic and thermal Free Energies -1888.887907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8447 -1.8251 0.7420 9.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1612 -248.4504 -236.7058 5.4049 -1.8368 1.1644

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