GENERAL INFO

Title: /80 80_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475744
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H21BIN2
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: -863.365943659 Eh

Spin

S^2

S**2 before annihilation = 0.8014

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8841 5.2717 -0.0548 6.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5751 -106.8455 -106.8731 -13.6262 0.0349 -0.1471

JOB |

Energies

Energy Value Units
SCF Done: -863.365943659 Eh
Zero-point correction 0.311265 Eh
Thermal correction to Energy 0.329212 Eh
Thermal correction to Enthalpy 0.330157 Eh
Thermal correction to Gibbs Free Energy 0.259411 Eh
Sum of electronic and zero-point Energies -863.054678 Eh
Sum of electronic and thermal Energies -863.036731 Eh
Sum of electronic and thermal Enthalpies -863.035787 Eh
Sum of electronic and thermal Free Energies -863.106533 Eh

Spin

S^2

S**2 before annihilation = 0.8014

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8841 5.2717 -0.0548 6.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5751 -106.8455 -106.8731 -13.6262 0.0349 -0.1471

JOB |

Energies

Energy Value Units
SCF Done: -863.982574326 Eh

Energy Value Units
HF -863.9825743 Eh

Spin

S^2

S**2 before annihilation = 0.8023

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8627 5.0551 -0.0536 5.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5493 -107.6663 -107.8233 -13.3862 -0.0067 -0.1399

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