GENERAL INFO

Title: /88 88_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475907
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3O
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: -579.930060937 Eh

Spin

S^2

S**2 before annihilation = 0.7748

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7068 -2.2220 0.4370 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7159 -82.0875 -80.9027 -3.0396 0.0099 -1.6289

JOB |

Energies

Energy Value Units
SCF Done: -579.930060937 Eh
Zero-point correction 0.281330 Eh
Thermal correction to Energy 0.296815 Eh
Thermal correction to Enthalpy 0.297759 Eh
Thermal correction to Gibbs Free Energy 0.236841 Eh
Sum of electronic and zero-point Energies -579.648731 Eh
Sum of electronic and thermal Energies -579.633246 Eh
Sum of electronic and thermal Enthalpies -579.632302 Eh
Sum of electronic and thermal Free Energies -579.693220 Eh

Spin

S^2

S**2 before annihilation = 0.7748

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7068 -2.2220 0.4370 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7159 -82.0875 -80.9027 -3.0396 0.0099 -1.6289

JOB |

Energies

Energy Value Units
SCF Done: -580.565844153 Eh

Energy Value Units
HF -580.5658442 Eh

Spin

S^2

S**2 before annihilation = 0.7737

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 -2.2203 0.2404 2.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4220 -83.0525 -81.7440 -3.0624 -0.0173 -1.6281

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