GENERAL INFO

Title: /17 17_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474265
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H20BIN3O
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: -1335.20986537 Eh

Spin

S^2

S**2 before annihilation = 0.8173

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2111 6.0376 -0.4572 6.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5794 -151.9392 -155.6915 -5.0417 4.3868 0.2813

JOB |

Energies

Energy Value Units
SCF Done: -1335.20986537 Eh
Zero-point correction 0.365573 Eh
Thermal correction to Energy 0.389605 Eh
Thermal correction to Enthalpy 0.390549 Eh
Thermal correction to Gibbs Free Energy 0.306824 Eh
Sum of electronic and zero-point Energies -1334.844292 Eh
Sum of electronic and thermal Energies -1334.820260 Eh
Sum of electronic and thermal Enthalpies -1334.819316 Eh
Sum of electronic and thermal Free Energies -1334.903042 Eh

Spin

S^2

S**2 before annihilation = 0.8173

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2111 6.0376 -0.4572 6.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5794 -151.9392 -155.6915 -5.0417 4.3868 0.2813

JOB |

Energies

Energy Value Units
SCF Done: -1336.32694980 Eh

Energy Value Units
HF -1336.3269498 Eh

Spin

S^2

S**2 before annihilation = 0.8172

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2320 6.1461 -0.4845 6.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1215 -152.7326 -155.6627 -5.1795 4.5398 0.3233

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