GENERAL INFO

Title: /105 105_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476275
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H18BINO2
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: -1185.44517295 Eh

Spin

S^2

S**2 before annihilation = 0.7716

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0200 2.0344 3.0635 3.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6588 -131.0053 -151.4838 1.9735 7.8025 -4.7296

JOB |

Energies

Energy Value Units
SCF Done: -1185.44517295 Eh
Zero-point correction 0.318102 Eh
Thermal correction to Energy 0.339197 Eh
Thermal correction to Enthalpy 0.340141 Eh
Thermal correction to Gibbs Free Energy 0.265496 Eh
Sum of electronic and zero-point Energies -1185.127071 Eh
Sum of electronic and thermal Energies -1185.105976 Eh
Sum of electronic and thermal Enthalpies -1185.105032 Eh
Sum of electronic and thermal Free Energies -1185.179676 Eh

Spin

S^2

S**2 before annihilation = 0.7716

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0200 2.0344 3.0635 3.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6588 -131.0053 -151.4838 1.9735 7.8025 -4.7296

JOB |

Energies

Energy Value Units
SCF Done: -1186.40980154 Eh

Energy Value Units
HF -1186.4098015 Eh

Spin

S^2

S**2 before annihilation = 0.7687

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 2.5914 3.7404 4.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6714 -130.7166 -152.8751 2.7674 8.0463 -3.9446

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