GENERAL INFO

Title: subs1-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68838
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H21BO4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -795.901524355 Eh
Zero-point correction 0.321141 Eh
Thermal correction to Energy 0.340723 Eh
Thermal correction to Enthalpy 0.341668 Eh
Thermal correction to Gibbs Free Energy 0.272047 Eh
Sum of electronic and zero-point Energies -795.580384 Eh
Sum of electronic and thermal Energies -795.560801 Eh
Sum of electronic and thermal Enthalpies -795.559857 Eh
Sum of electronic and thermal Free Energies -795.629478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3453 -2.4874 -0.5710 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9728 -79.7738 -100.2550 -2.8698 0.2376 0.4705

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