GENERAL INFO

Title: /STEP-A/iPrOH BpinBneop-OiPr
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1029
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C14H29B2O5
Calculation type: Geometry optimization Minimum
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: -976.866669964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9912 -0.7953 -1.6012 6.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1581 -138.9760 -142.6429 1.0595 -0.2032 -2.6932

JOB |

Energies

Energy Value Units
SCF Done: -976.866669964 Eh
Zero-point correction 0.437508 Eh
Thermal correction to Energy 0.461010 Eh
Thermal correction to Enthalpy 0.461954 Eh
Thermal correction to Gibbs Free Energy 0.385266 Eh
Sum of electronic and zero-point Energies -976.429162 Eh
Sum of electronic and thermal Energies -976.405660 Eh
Sum of electronic and thermal Enthalpies -976.404716 Eh
Sum of electronic and thermal Free Energies -976.481404 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9912 -0.7953 -1.6012 6.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1581 -138.9760 -142.6429 1.0595 -0.2032 -2.6932

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