GENERAL INFO

Title: /119 119_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476599
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H29BIN3P
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.03098862 Eh

Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0928 -0.2252 3.7382 4.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8393 -128.0078 -135.8972 0.3769 0.4562 -0.2887

JOB |

Energies

Energy Value Units
SCF Done: -1226.03098862 Eh
Zero-point correction 0.394668 Eh
Thermal correction to Energy 0.419159 Eh
Thermal correction to Enthalpy 0.420103 Eh
Thermal correction to Gibbs Free Energy 0.337477 Eh
Sum of electronic and zero-point Energies -1225.636321 Eh
Sum of electronic and thermal Energies -1225.611830 Eh
Sum of electronic and thermal Enthalpies -1225.610886 Eh
Sum of electronic and thermal Free Energies -1225.693511 Eh

Spin

S^2

S**2 before annihilation = 0.7658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0928 -0.2252 3.7382 4.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8393 -128.0078 -135.8972 0.3769 0.4562 -0.2887

JOB |

Energies

Energy Value Units
SCF Done: -1226.81299187 Eh

Energy Value Units
HF -1226.8129919 Eh

Spin

S^2

S**2 before annihilation = 0.7662

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9219 -0.1815 3.6722 4.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1048 -129.1559 -136.7532 0.2678 0.3923 -0.3122

Report data Creative Commons License
This HTML file Creative Commons License