GENERAL INFO

Title: /47 47_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474958
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H23BIN2
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: -1016.82315864 Eh

Spin

S^2

S**2 before annihilation = 0.7983

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5003 5.4018 2.3209 5.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8695 -117.1853 -131.7566 7.3687 5.5055 -2.1930

JOB |

Energies

Energy Value Units
SCF Done: -1016.82315864 Eh
Zero-point correction 0.355818 Eh
Thermal correction to Energy 0.377486 Eh
Thermal correction to Enthalpy 0.378430 Eh
Thermal correction to Gibbs Free Energy 0.299822 Eh
Sum of electronic and zero-point Energies -1016.467341 Eh
Sum of electronic and thermal Energies -1016.445673 Eh
Sum of electronic and thermal Enthalpies -1016.444729 Eh
Sum of electronic and thermal Free Energies -1016.523337 Eh

Spin

S^2

S**2 before annihilation = 0.7983

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5003 5.4018 2.3209 5.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8695 -117.1854 -131.7566 7.3687 5.5055 -2.1930

JOB |

Energies

Energy Value Units
SCF Done: -1017.59889413 Eh

Energy Value Units
HF -1017.5988941 Eh

Spin

S^2

S**2 before annihilation = 0.7994

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5473 5.2257 2.2379 5.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8213 -118.3101 -132.9348 7.3348 5.4751 -2.0950

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