GENERAL INFO

Title: /29 29_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474523
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BIN3
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: -954.323137729 Eh

Spin

S^2

S**2 before annihilation = 0.8200

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1551 -2.3412 -0.0032 3.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9470 -103.0166 -121.7162 -10.6148 0.0117 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -954.323137729 Eh
Zero-point correction 0.287575 Eh
Thermal correction to Energy 0.305850 Eh
Thermal correction to Enthalpy 0.306794 Eh
Thermal correction to Gibbs Free Energy 0.236350 Eh
Sum of electronic and zero-point Energies -954.035562 Eh
Sum of electronic and thermal Energies -954.017288 Eh
Sum of electronic and thermal Enthalpies -954.016343 Eh
Sum of electronic and thermal Free Energies -954.086788 Eh

Spin

S^2

S**2 before annihilation = 0.8200

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1551 -2.3412 -0.0032 3.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9469 -103.0166 -121.7162 -10.6148 0.0117 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -955.037684149 Eh

Energy Value Units
HF -955.0376841 Eh

Spin

S^2

S**2 before annihilation = 0.8191

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2185 -2.1906 -0.0033 3.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4296 -102.7736 -122.3621 -10.8243 0.0126 0.0034

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