GENERAL INFO

Title: /89 89_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475918
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H26BIN
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: -773.562357026 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8171 6.7233 2.0940 7.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3874 -118.9282 -108.7162 7.7066 5.8261 -6.8822

JOB |

Energies

Energy Value Units
SCF Done: -773.562357026 Eh
Zero-point correction 0.353478 Eh
Thermal correction to Energy 0.371754 Eh
Thermal correction to Enthalpy 0.372698 Eh
Thermal correction to Gibbs Free Energy 0.304692 Eh
Sum of electronic and zero-point Energies -773.208879 Eh
Sum of electronic and thermal Energies -773.190603 Eh
Sum of electronic and thermal Enthalpies -773.189659 Eh
Sum of electronic and thermal Free Energies -773.257665 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8171 6.7233 2.0940 7.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3874 -118.9282 -108.7162 7.7066 5.8261 -6.8822

JOB |

Energies

Energy Value Units
SCF Done: -774.089239748 Eh

Energy Value Units
HF -774.0892397 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7354 6.6031 2.0159 6.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2417 -119.8523 -109.5077 7.2041 5.6929 -6.7050

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