GENERAL INFO

Title: /81 81_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475766
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN2
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: -786.028612058 Eh

Spin

S^2

S**2 before annihilation = 0.7998

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0064 -4.0373 0.0008 5.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7685 -101.0979 -95.4448 10.6499 0.0166 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -786.028612058 Eh
Zero-point correction 0.272905 Eh
Thermal correction to Energy 0.290351 Eh
Thermal correction to Enthalpy 0.291295 Eh
Thermal correction to Gibbs Free Energy 0.223258 Eh
Sum of electronic and zero-point Energies -785.755707 Eh
Sum of electronic and thermal Energies -785.738261 Eh
Sum of electronic and thermal Enthalpies -785.737317 Eh
Sum of electronic and thermal Free Energies -785.805355 Eh

Spin

S^2

S**2 before annihilation = 0.7998

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0064 -4.0373 0.0008 5.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7685 -101.0979 -95.4448 10.6499 0.0166 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -786.567167583 Eh

Energy Value Units
HF -786.5671676 Eh

Spin

S^2

S**2 before annihilation = 0.8006

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8658 -3.9444 0.0006 5.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0008 -102.0486 -96.6088 10.7190 0.0161 -0.0121

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