GENERAL INFO

Title: /105 105_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476278
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BINO2
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: -1111.76002652 Eh

Spin

S^2

S**2 before annihilation = 0.8138

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5751 3.9522 0.0003 4.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9196 -122.7574 -127.0975 -7.1611 0.0015 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1111.76002652 Eh
Zero-point correction 0.348451 Eh
Thermal correction to Energy 0.371146 Eh
Thermal correction to Enthalpy 0.372090 Eh
Thermal correction to Gibbs Free Energy 0.291482 Eh
Sum of electronic and zero-point Energies -1111.411575 Eh
Sum of electronic and thermal Energies -1111.388881 Eh
Sum of electronic and thermal Enthalpies -1111.387936 Eh
Sum of electronic and thermal Free Energies -1111.468544 Eh

Spin

S^2

S**2 before annihilation = 0.8138

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5751 3.9522 0.0003 4.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9196 -122.7574 -127.0974 -7.1611 0.0015 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1112.65294862 Eh

Energy Value Units
HF -1112.6529486 Eh

Spin

S^2

S**2 before annihilation = 0.8134

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5877 4.0976 0.0003 4.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4318 -123.3742 -128.5841 -7.7419 0.0014 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License