GENERAL INFO

Title: /19 19_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474309
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BIN4O
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: -1006.24327067 Eh

Spin

S^2

S**2 before annihilation = 0.7804

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0042 7.2652 -0.0002 13.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4457 -112.4797 -114.8478 -8.9677 -0.0122 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1006.24327067 Eh
Zero-point correction 0.254946 Eh
Thermal correction to Energy 0.272364 Eh
Thermal correction to Enthalpy 0.273309 Eh
Thermal correction to Gibbs Free Energy 0.204150 Eh
Sum of electronic and zero-point Energies -1005.988325 Eh
Sum of electronic and thermal Energies -1005.970906 Eh
Sum of electronic and thermal Enthalpies -1005.969962 Eh
Sum of electronic and thermal Free Energies -1006.039121 Eh

Spin

S^2

S**2 before annihilation = 0.7804

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0042 7.2652 -0.0002 13.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4457 -112.4797 -114.8478 -8.9677 -0.0122 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1007.02893106 Eh

Energy Value Units
HF -1007.0289311 Eh

Spin

S^2

S**2 before annihilation = 0.7774

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1866 7.3273 -0.0002 13.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2957 -113.6082 -115.5641 -9.6295 -0.0123 0.0022

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