GENERAL INFO

Title: /84 84_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475823
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H25BIN4
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: -975.188086953 Eh

Spin

S^2

S**2 before annihilation = 0.7996

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1414 3.2542 0.5620 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2397 -114.4407 -121.1274 6.6336 -5.3717 0.3036

JOB |

Energies

Energy Value Units
SCF Done: -975.188086953 Eh
Zero-point correction 0.365368 Eh
Thermal correction to Energy 0.387105 Eh
Thermal correction to Enthalpy 0.388049 Eh
Thermal correction to Gibbs Free Energy 0.312011 Eh
Sum of electronic and zero-point Energies -974.822719 Eh
Sum of electronic and thermal Energies -974.800982 Eh
Sum of electronic and thermal Enthalpies -974.800038 Eh
Sum of electronic and thermal Free Energies -974.876076 Eh

Spin

S^2

S**2 before annihilation = 0.7996

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1414 3.2542 0.5620 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2397 -114.4406 -121.1273 6.6336 -5.3717 0.3036

JOB |

Energies

Energy Value Units
SCF Done: -975.930627537 Eh

Energy Value Units
HF -975.9306275 Eh

Spin

S^2

S**2 before annihilation = 0.8004

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0582 3.1643 0.5437 5.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3878 -115.9361 -122.7504 6.6502 -5.3520 0.2690

Report data Creative Commons License
This HTML file Creative Commons License