GENERAL INFO

Title: /STEP-A/iPrOH TSA-iPrOH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1035
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C28H48B3O7
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2-Propanol
Eps= 19.264000
Eps(inf)= 1.897782

JOB |

Energies

Energy Value Units
SCF Done: -1696.97325961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8870 -1.4227 5.0043 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6920 -233.9783 -244.0809 3.0365 -10.8062 2.6849

JOB |

Energies

Energy Value Units
SCF Done: -1696.97325961 Eh
Zero-point correction 0.748522 Eh
Thermal correction to Energy 0.789059 Eh
Thermal correction to Enthalpy 0.790003 Eh
Thermal correction to Gibbs Free Energy 0.676054 Eh
Sum of electronic and zero-point Energies -1696.224737 Eh
Sum of electronic and thermal Energies -1696.184200 Eh
Sum of electronic and thermal Enthalpies -1696.183256 Eh
Sum of electronic and thermal Free Energies -1696.297206 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8870 -1.4227 5.0043 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6921 -233.9783 -244.0809 3.0365 -10.8062 2.6849

Report data Creative Commons License
This HTML file Creative Commons License