GENERAL INFO

Title: /54 54_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475121
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BBrN2O2
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: -3170.69787418 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5272 -1.3891 0.5695 1.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0478 -92.0478 -98.6724 -8.2452 -1.3324 3.8636

JOB |

Energies

Energy Value Units
SCF Done: -3170.69787418 Eh
Zero-point correction 0.209016 Eh
Thermal correction to Energy 0.224304 Eh
Thermal correction to Enthalpy 0.225248 Eh
Thermal correction to Gibbs Free Energy 0.164305 Eh
Sum of electronic and zero-point Energies -3170.488858 Eh
Sum of electronic and thermal Energies -3170.473570 Eh
Sum of electronic and thermal Enthalpies -3170.472626 Eh
Sum of electronic and thermal Free Energies -3170.533569 Eh

Spin

S^2

S**2 before annihilation = 0.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5272 -1.3891 0.5695 1.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0478 -92.0478 -98.6724 -8.2452 -1.3324 3.8636

JOB |

Energies

Energy Value Units
SCF Done: -3171.67133032 Eh

Energy Value Units
HF -3171.6713303 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4697 -1.1451 0.5161 1.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1909 -92.6742 -99.4172 -7.7215 -1.0942 3.8173

Report data Creative Commons License
This HTML file Creative Commons License