GENERAL INFO

Title: /83 83_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475812
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3O2
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: -655.131872496 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8356 -0.0778 0.0217 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0534 -93.0556 -80.0874 -6.5524 -0.6668 -6.5653

JOB |

Energies

Energy Value Units
SCF Done: -655.131872496 Eh
Zero-point correction 0.279394 Eh
Thermal correction to Energy 0.296826 Eh
Thermal correction to Enthalpy 0.297770 Eh
Thermal correction to Gibbs Free Energy 0.232682 Eh
Sum of electronic and zero-point Energies -654.852479 Eh
Sum of electronic and thermal Energies -654.835046 Eh
Sum of electronic and thermal Enthalpies -654.834102 Eh
Sum of electronic and thermal Free Energies -654.899190 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8356 -0.0778 0.0217 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0534 -93.0556 -80.0874 -6.5524 -0.6668 -6.5653

JOB |

Energies

Energy Value Units
SCF Done: -655.858235244 Eh

Energy Value Units
HF -655.8582352 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9993 -0.1156 -0.0007 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5827 -93.9881 -81.0264 -6.6504 -0.5967 -6.6574

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