GENERAL INFO

Title: /108 108_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476354
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H29BIN2O4
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: -1701.68936107 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 0.4903 -5.6195 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6040 -201.4602 -214.5292 9.4789 -14.6269 -6.3835

JOB |

Energies

Energy Value Units
SCF Done: -1701.68936107 Eh
Zero-point correction 0.504036 Eh
Thermal correction to Energy 0.537559 Eh
Thermal correction to Enthalpy 0.538503 Eh
Thermal correction to Gibbs Free Energy 0.433129 Eh
Sum of electronic and zero-point Energies -1701.185325 Eh
Sum of electronic and thermal Energies -1701.151802 Eh
Sum of electronic and thermal Enthalpies -1701.150858 Eh
Sum of electronic and thermal Free Energies -1701.256232 Eh

Spin

S^2

S**2 before annihilation = 0.7797

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 0.4903 -5.6194 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6040 -201.4601 -214.5292 9.4789 -14.6269 -6.3836

JOB |

Energies

Energy Value Units
SCF Done: -1703.21967300 Eh

Energy Value Units
HF -1703.219673 Eh

Spin

S^2

S**2 before annihilation = 0.7806

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6557 0.4704 -5.5674 5.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1054 -202.6648 -216.6032 10.0351 -14.5969 -6.5475

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