GENERAL INFO

Title: /86 86_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475880
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN4O
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: -632.864550823 Eh

Spin

S^2

S**2 before annihilation = 0.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1213 0.2399 -1.3427 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5367 -89.7607 -81.1711 -1.8569 1.1580 7.7258

JOB |

Energies

Energy Value Units
SCF Done: -632.864550823 Eh
Zero-point correction 0.253855 Eh
Thermal correction to Energy 0.268452 Eh
Thermal correction to Enthalpy 0.269396 Eh
Thermal correction to Gibbs Free Energy 0.211599 Eh
Sum of electronic and zero-point Energies -632.610696 Eh
Sum of electronic and thermal Energies -632.596099 Eh
Sum of electronic and thermal Enthalpies -632.595155 Eh
Sum of electronic and thermal Free Energies -632.652952 Eh

Spin

S^2

S**2 before annihilation = 0.7807

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1213 0.2399 -1.3427 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5367 -89.7607 -81.1711 -1.8569 1.1580 7.7258

JOB |

Energies

Energy Value Units
SCF Done: -633.560591090 Eh

Energy Value Units
HF -633.5605911 Eh

Spin

S^2

S**2 before annihilation = 0.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0487 0.2948 -1.3272 3.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4661 -90.7113 -82.2724 -1.9993 1.3415 7.9193

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