GENERAL INFO

Title: /87 87_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475897
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H20BINO2
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: -882.222346336 Eh

Spin

S^2

S**2 before annihilation = 0.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1683 -1.3662 -0.0405 6.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4796 -115.7257 -102.5334 -13.1208 -0.2109 -0.2174

JOB |

Energies

Energy Value Units
SCF Done: -882.222346336 Eh
Zero-point correction 0.294873 Eh
Thermal correction to Energy 0.311471 Eh
Thermal correction to Enthalpy 0.312415 Eh
Thermal correction to Gibbs Free Energy 0.248404 Eh
Sum of electronic and zero-point Energies -881.927473 Eh
Sum of electronic and thermal Energies -881.910876 Eh
Sum of electronic and thermal Enthalpies -881.909931 Eh
Sum of electronic and thermal Free Energies -881.973943 Eh

Spin

S^2

S**2 before annihilation = 0.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1683 -1.3662 -0.0405 6.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4796 -115.7257 -102.5334 -13.1208 -0.2109 -0.2174

JOB |

Energies

Energy Value Units
SCF Done: -882.874354564 Eh

Energy Value Units
HF -882.8743546 Eh

Spin

S^2

S**2 before annihilation = 0.7676

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0203 -0.9924 -0.0348 6.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6013 -116.7247 -103.4088 -13.2925 -0.2128 -0.2165

Report data Creative Commons License
This HTML file Creative Commons License