GENERAL INFO

Title: /31 31_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474580
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BIN
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: -882.979474556 Eh

Spin

S^2

S**2 before annihilation = 0.8439

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9305 1.4772 3.0141 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9749 -109.3889 -119.3415 2.2651 -4.0851 -6.0502

JOB |

Energies

Energy Value Units
SCF Done: -882.979474556 Eh
Zero-point correction 0.280439 Eh
Thermal correction to Energy 0.297384 Eh
Thermal correction to Enthalpy 0.298329 Eh
Thermal correction to Gibbs Free Energy 0.229731 Eh
Sum of electronic and zero-point Energies -882.699036 Eh
Sum of electronic and thermal Energies -882.682090 Eh
Sum of electronic and thermal Enthalpies -882.681146 Eh
Sum of electronic and thermal Free Energies -882.749744 Eh

Spin

S^2

S**2 before annihilation = 0.8439

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9305 1.4772 3.0141 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9749 -109.3889 -119.3415 2.2651 -4.0851 -6.0502

JOB |

Energies

Energy Value Units
SCF Done: -883.611561659 Eh

Energy Value Units
HF -883.6115617 Eh

Spin

S^2

S**2 before annihilation = 0.8414

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1823 1.4021 2.9432 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9948 -109.7682 -119.8793 2.1057 -4.5623 -6.1229

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