GENERAL INFO

Title: /58 58_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475220
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BINO2
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: -958.412065709 Eh

Spin

S^2

S**2 before annihilation = 0.8354

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5239 -0.6713 -0.0026 2.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8886 -103.1967 -112.5351 5.9722 -0.0119 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -958.412065709 Eh
Zero-point correction 0.300773 Eh
Thermal correction to Energy 0.321528 Eh
Thermal correction to Enthalpy 0.322472 Eh
Thermal correction to Gibbs Free Energy 0.244678 Eh
Sum of electronic and zero-point Energies -958.111293 Eh
Sum of electronic and thermal Energies -958.090538 Eh
Sum of electronic and thermal Enthalpies -958.089594 Eh
Sum of electronic and thermal Free Energies -958.167387 Eh

Spin

S^2

S**2 before annihilation = 0.8354

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5239 -0.6713 -0.0026 2.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8886 -103.1967 -112.5351 5.9722 -0.0119 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -959.145000856 Eh

Energy Value Units
HF -959.1450009 Eh

Spin

S^2

S**2 before annihilation = 0.8334

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6825 -0.9512 -0.0026 2.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9157 -104.6962 -113.3642 6.5979 -0.0122 0.0031

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