GENERAL INFO

Title: /4 4_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474786
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BIN3O2
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: -1141.43354403 Eh

Spin

S^2

S**2 before annihilation = 0.8214

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2826 9.7674 -0.0956 12.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0842 -112.6134 -132.8523 20.1957 -1.2605 -1.7869

JOB |

Energies

Energy Value Units
SCF Done: -1141.43354403 Eh
Zero-point correction 0.278110 Eh
Thermal correction to Energy 0.299608 Eh
Thermal correction to Enthalpy 0.300552 Eh
Thermal correction to Gibbs Free Energy 0.221379 Eh
Sum of electronic and zero-point Energies -1141.155434 Eh
Sum of electronic and thermal Energies -1141.133936 Eh
Sum of electronic and thermal Enthalpies -1141.132992 Eh
Sum of electronic and thermal Free Energies -1141.212165 Eh

Spin

S^2

S**2 before annihilation = 0.8214

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2826 9.7674 -0.0956 12.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0842 -112.6134 -132.8523 20.1957 -1.2605 -1.7869

JOB |

Energies

Energy Value Units
SCF Done: -1142.36709455 Eh

Energy Value Units
HF -1142.3670946 Eh

Spin

S^2

S**2 before annihilation = 0.8223

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4628 9.8165 -0.0942 12.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0796 -113.3578 -133.3985 20.6102 -1.3596 -1.9085

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