GENERAL INFO

Title: /38 38_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474741
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BIN3
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: -1070.89387938 Eh

Spin

S^2

S**2 before annihilation = 0.8023

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8830 3.8536 2.5779 4.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9379 -116.4281 -145.2178 -4.0349 -5.5532 -1.3555

JOB |

Energies

Energy Value Units
SCF Done: -1070.89387938 Eh
Zero-point correction 0.350682 Eh
Thermal correction to Energy 0.371431 Eh
Thermal correction to Enthalpy 0.372375 Eh
Thermal correction to Gibbs Free Energy 0.295367 Eh
Sum of electronic and zero-point Energies -1070.543197 Eh
Sum of electronic and thermal Energies -1070.522448 Eh
Sum of electronic and thermal Enthalpies -1070.521504 Eh
Sum of electronic and thermal Free Energies -1070.598512 Eh

Spin

S^2

S**2 before annihilation = 0.8023

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8830 3.8536 2.5779 4.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9379 -116.4281 -145.2178 -4.0349 -5.5532 -1.3555

JOB |

Energies

Energy Value Units
SCF Done: -1071.72932225 Eh

Energy Value Units
HF -1071.7293222 Eh

Spin

S^2

S**2 before annihilation = 0.8034

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8713 3.8638 2.4789 4.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3374 -116.7273 -145.6779 -4.1626 -5.5635 -1.1310

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