GENERAL INFO

Title: TS3_conf24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479561
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: -1889.72019080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5063 -1.9802 1.2645 8.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3862 -248.8232 -235.8728 5.7746 -2.3737 0.3141

JOB |

Energies

Energy Value Units
SCF Done: -1889.72019080 Eh
Zero-point correction 0.911595 Eh
Thermal correction to Energy 0.957411 Eh
Thermal correction to Enthalpy 0.958355 Eh
Thermal correction to Gibbs Free Energy 0.836154 Eh
Sum of electronic and zero-point Energies -1888.808596 Eh
Sum of electronic and thermal Energies -1888.762780 Eh
Sum of electronic and thermal Enthalpies -1888.761836 Eh
Sum of electronic and thermal Free Energies -1888.884037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5063 -1.9802 1.2645 8.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3862 -248.8231 -235.8728 5.7747 -2.3737 0.3141

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