GENERAL INFO

Title: /72 72_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475570
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BIN3
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: -916.285916881 Eh

Spin

S^2

S**2 before annihilation = 0.8255

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8783 -7.1911 -0.8880 7.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7571 -115.2847 -105.9015 -7.4500 -1.1295 -2.2315

JOB |

Energies

Energy Value Units
SCF Done: -916.285916881 Eh
Zero-point correction 0.281689 Eh
Thermal correction to Energy 0.300077 Eh
Thermal correction to Enthalpy 0.301021 Eh
Thermal correction to Gibbs Free Energy 0.230897 Eh
Sum of electronic and zero-point Energies -916.004228 Eh
Sum of electronic and thermal Energies -915.985840 Eh
Sum of electronic and thermal Enthalpies -915.984896 Eh
Sum of electronic and thermal Free Energies -916.055019 Eh

Spin

S^2

S**2 before annihilation = 0.8255

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8783 -7.1911 -0.8880 7.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7571 -115.2847 -105.9015 -7.4500 -1.1295 -2.2315

JOB |

Energies

Energy Value Units
SCF Done: -916.961166765 Eh

Energy Value Units
HF -916.9611668 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2351 -8.9910 -0.7299 9.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7013 -113.5027 -107.1863 -7.4687 -0.1760 -3.1430

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