GENERAL INFO

Title: /89 89_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475921
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H26BN2
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: -492.362174200 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9806 3.9143 -0.6220 5.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3311 -89.5064 -79.2070 2.2558 -2.6036 0.5820

JOB |

Energies

Energy Value Units
SCF Done: -492.362174200 Eh
Zero-point correction 0.347608 Eh
Thermal correction to Energy 0.364138 Eh
Thermal correction to Enthalpy 0.365083 Eh
Thermal correction to Gibbs Free Energy 0.304376 Eh
Sum of electronic and zero-point Energies -492.014567 Eh
Sum of electronic and thermal Energies -491.998036 Eh
Sum of electronic and thermal Enthalpies -491.997092 Eh
Sum of electronic and thermal Free Energies -492.057798 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9806 3.9143 -0.6220 5.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3311 -89.5064 -79.2070 2.2558 -2.6036 0.5820

JOB |

Energies

Energy Value Units
SCF Done: -492.898505738 Eh

Energy Value Units
HF -492.8985057 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8783 3.7419 -0.5871 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3164 -90.0058 -80.0255 2.1015 -2.5916 0.5816

Report data Creative Commons License
This HTML file Creative Commons License