GENERAL INFO

Title: /STEP-A/iPrOH B2neop2-iPrOH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1028
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C10H20B2O4
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: -743.714371936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 -0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9976 -99.9390 -92.4691 -0.0000 3.1060 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -743.714371936 Eh
Zero-point correction 0.313435 Eh
Thermal correction to Energy 0.330150 Eh
Thermal correction to Enthalpy 0.331094 Eh
Thermal correction to Gibbs Free Energy 0.268770 Eh
Sum of electronic and zero-point Energies -743.400937 Eh
Sum of electronic and thermal Energies -743.384222 Eh
Sum of electronic and thermal Enthalpies -743.383277 Eh
Sum of electronic and thermal Free Energies -743.445602 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0006 -0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9977 -99.9390 -92.4691 -0.0000 3.1060 0.0000

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