GENERAL INFO

Title: /43 43_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474857
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H22BIN
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: -885.409843742 Eh

Spin

S^2

S**2 before annihilation = 0.8312

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4384 -4.0045 -0.0042 4.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3645 -115.4943 -115.6848 -9.7335 -0.5923 -0.0875

JOB |

Energies

Energy Value Units
SCF Done: -885.409843742 Eh
Zero-point correction 0.327921 Eh
Thermal correction to Energy 0.346409 Eh
Thermal correction to Enthalpy 0.347353 Eh
Thermal correction to Gibbs Free Energy 0.276449 Eh
Sum of electronic and zero-point Energies -885.081922 Eh
Sum of electronic and thermal Energies -885.063435 Eh
Sum of electronic and thermal Enthalpies -885.062491 Eh
Sum of electronic and thermal Free Energies -885.133395 Eh

Spin

S^2

S**2 before annihilation = 0.8312

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4384 -4.0045 -0.0042 4.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3644 -115.4943 -115.6848 -9.7335 -0.5924 -0.0875

JOB |

Energies

Energy Value Units
SCF Done: -886.045497340 Eh

Energy Value Units
HF -886.0454973 Eh

Spin

S^2

S**2 before annihilation = 0.8289

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6279 -3.9237 -0.0096 4.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5756 -115.7540 -116.4941 -10.0420 -0.5948 -0.0915

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