GENERAL INFO

Title: TS3_conf3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479584
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: -1889.72308650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6530 -1.7035 1.3060 8.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7625 -249.0035 -236.2436 5.4020 -2.4073 0.9060

JOB |

Energies

Energy Value Units
SCF Done: -1889.72308650 Eh
Zero-point correction 0.911028 Eh
Thermal correction to Energy 0.957109 Eh
Thermal correction to Enthalpy 0.958054 Eh
Thermal correction to Gibbs Free Energy 0.834825 Eh
Sum of electronic and zero-point Energies -1888.812059 Eh
Sum of electronic and thermal Energies -1888.765977 Eh
Sum of electronic and thermal Enthalpies -1888.765033 Eh
Sum of electronic and thermal Free Energies -1888.888261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6530 -1.7035 1.3060 8.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7625 -249.0036 -236.2435 5.4020 -2.4073 0.9060

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