GENERAL INFO

Title: /82 82_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475788
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BIN2O2
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: -935.163669852 Eh

Spin

S^2

S**2 before annihilation = 0.8104

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9496 -2.0371 -0.0433 4.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7698 -92.6152 -105.9245 7.1708 -0.3826 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -935.163669852 Eh
Zero-point correction 0.264910 Eh
Thermal correction to Energy 0.282692 Eh
Thermal correction to Enthalpy 0.283637 Eh
Thermal correction to Gibbs Free Energy 0.213424 Eh
Sum of electronic and zero-point Energies -934.898760 Eh
Sum of electronic and thermal Energies -934.880978 Eh
Sum of electronic and thermal Enthalpies -934.880033 Eh
Sum of electronic and thermal Free Energies -934.950246 Eh

Spin

S^2

S**2 before annihilation = 0.8104

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9496 -2.0371 -0.0433 4.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7698 -92.6152 -105.9245 7.1708 -0.3826 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -935.875467359 Eh

Energy Value Units
HF -935.8754674 Eh

Spin

S^2

S**2 before annihilation = 0.8120

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7564 -2.1048 -0.0384 4.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7817 -94.2136 -106.6815 7.4061 -0.3949 0.0096

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