GENERAL INFO

Title: /28 28_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474503
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H21BIN2
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: -1167.91029255 Eh

Spin

S^2

S**2 before annihilation = 0.8029

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2567 6.6381 0.0052 6.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1436 -129.6402 -145.4988 -2.4243 -0.0724 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -1167.91029255 Eh
Zero-point correction 0.361407 Eh
Thermal correction to Energy 0.382670 Eh
Thermal correction to Enthalpy 0.383614 Eh
Thermal correction to Gibbs Free Energy 0.306725 Eh
Sum of electronic and zero-point Energies -1167.548886 Eh
Sum of electronic and thermal Energies -1167.527623 Eh
Sum of electronic and thermal Enthalpies -1167.526679 Eh
Sum of electronic and thermal Free Energies -1167.603567 Eh

Spin

S^2

S**2 before annihilation = 0.8029

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2567 6.6381 0.0052 6.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1435 -129.6402 -145.4988 -2.4243 -0.0724 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -1168.84098240 Eh

Energy Value Units
HF -1168.8409824 Eh

Spin

S^2

S**2 before annihilation = 0.8034

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2053 6.3624 0.0040 6.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3440 -130.8195 -146.3952 -2.7717 -0.0684 0.0198

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