GENERAL INFO

Title: /88 88_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475905
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3O
Calculation type: Geometry optimization Minimum
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: -579.998358078 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3164 0.9562 -1.0671 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7777 -81.2161 -79.8622 1.0481 -0.8703 -1.5211

JOB |

Energies

Energy Value Units
SCF Done: -579.998358078 Eh
Zero-point correction 0.285151 Eh
Thermal correction to Energy 0.299922 Eh
Thermal correction to Enthalpy 0.300866 Eh
Thermal correction to Gibbs Free Energy 0.242216 Eh
Sum of electronic and zero-point Energies -579.713207 Eh
Sum of electronic and thermal Energies -579.698436 Eh
Sum of electronic and thermal Enthalpies -579.697492 Eh
Sum of electronic and thermal Free Energies -579.756142 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3164 0.9562 -1.0671 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7777 -81.2161 -79.8622 1.0481 -0.8703 -1.5211

JOB |

Energies

Energy Value Units
SCF Done: -580.629860995 Eh

Energy Value Units
HF -580.629861 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3616 0.9898 -0.8702 1.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1805 -81.9670 -80.7521 1.1859 -0.7460 -1.5059

Report data Creative Commons License
This HTML file Creative Commons License