GENERAL INFO

Title: /35 35_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474672
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H22BINO
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: -1188.91638256 Eh

Spin

S^2

S**2 before annihilation = 0.8051

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5330 -2.6493 2.8166 3.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7914 -140.8442 -164.7633 0.7683 -2.6245 -3.5043

JOB |

Energies

Energy Value Units
SCF Done: -1188.91638256 Eh
Zero-point correction 0.366950 Eh
Thermal correction to Energy 0.389656 Eh
Thermal correction to Enthalpy 0.390600 Eh
Thermal correction to Gibbs Free Energy 0.309104 Eh
Sum of electronic and zero-point Energies -1188.549433 Eh
Sum of electronic and thermal Energies -1188.526727 Eh
Sum of electronic and thermal Enthalpies -1188.525782 Eh
Sum of electronic and thermal Free Energies -1188.607279 Eh

Spin

S^2

S**2 before annihilation = 0.8051

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5330 -2.6493 2.8166 3.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7914 -140.8441 -164.7633 0.7683 -2.6245 -3.5043

JOB |

Energies

Energy Value Units
SCF Done: -1189.87824868 Eh

Energy Value Units
HF -1189.8782487 Eh

Spin

S^2

S**2 before annihilation = 0.8056

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4548 -2.8233 2.7005 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3677 -141.6590 -165.4449 0.2817 -2.5116 -3.8289

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