GENERAL INFO

Title: /STEP-A/iPrOH OiPr
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1037
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C3H7O
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 CS NOp 2

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: -193.764169360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4481 -4.3708 -0.0000 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4031 -36.0883 -30.9669 -4.0374 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -193.764169360 Eh
Zero-point correction 0.093642 Eh
Thermal correction to Energy 0.098710 Eh
Thermal correction to Enthalpy 0.099654 Eh
Thermal correction to Gibbs Free Energy 0.066541 Eh
Sum of electronic and zero-point Energies -193.670528 Eh
Sum of electronic and thermal Energies -193.665460 Eh
Sum of electronic and thermal Enthalpies -193.664516 Eh
Sum of electronic and thermal Free Energies -193.697629 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4481 -4.3708 0.0000 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4031 -36.0883 -30.9669 -4.0374 0.0000 0.0000

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