GENERAL INFO

Title: /82 82_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475781
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BN2O3
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: -672.588635455 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9931 -0.8354 0.3730 2.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4584 -83.5310 -84.0547 0.4378 1.6880 4.4379

JOB |

Energies

Energy Value Units
SCF Done: -672.588635455 Eh
Zero-point correction 0.229631 Eh
Thermal correction to Energy 0.243918 Eh
Thermal correction to Enthalpy 0.244863 Eh
Thermal correction to Gibbs Free Energy 0.186908 Eh
Sum of electronic and zero-point Energies -672.359005 Eh
Sum of electronic and thermal Energies -672.344717 Eh
Sum of electronic and thermal Enthalpies -672.343773 Eh
Sum of electronic and thermal Free Energies -672.401728 Eh

Spin

S^2

S**2 before annihilation = 0.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9931 -0.8354 0.3730 2.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4584 -83.5310 -84.0547 0.4378 1.6880 4.4379

JOB |

Energies

Energy Value Units
SCF Done: -673.335573843 Eh

Energy Value Units
HF -673.3355738 Eh

Spin

S^2

S**2 before annihilation = 0.7777

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0676 -0.7255 0.3560 2.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7370 -84.1776 -84.8635 0.5588 1.7656 4.7574

Report data Creative Commons License
This HTML file Creative Commons License