GENERAL INFO

Title: /STEP-A/iPrOH E-1-iPrOH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1039
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C15H21BO2
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: 0 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: -759.450973430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9459 -0.3832 -0.0192 1.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7029 -104.0467 -101.7071 -0.1044 0.1995 -1.4339

JOB |

Energies

Energy Value Units
SCF Done: -759.450973430 Eh
Zero-point correction 0.337765 Eh
Thermal correction to Energy 0.355414 Eh
Thermal correction to Enthalpy 0.356358 Eh
Thermal correction to Gibbs Free Energy 0.290802 Eh
Sum of electronic and zero-point Energies -759.113208 Eh
Sum of electronic and thermal Energies -759.095559 Eh
Sum of electronic and thermal Enthalpies -759.094615 Eh
Sum of electronic and thermal Free Energies -759.160171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9459 -0.3831 -0.0192 1.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7029 -104.0467 -101.7071 -0.1044 0.1995 -1.4339

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