GENERAL INFO

Title: /STEP-B/MeOH A_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1014
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C12H25B2O5
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

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Energies

Energy Value Units
SCF Done: -898.243857237 Eh

ESP charges

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6430 5.0522 1.8634 8.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2179 -127.1731 -129.3970 4.2169 0.2888 -3.8180

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Energies

Energy Value Units
SCF Done: -898.243857237 Eh
Zero-point correction 0.380849 Eh
Thermal correction to Energy 0.401742 Eh
Thermal correction to Enthalpy 0.402686 Eh
Thermal correction to Gibbs Free Energy 0.332989 Eh
Sum of electronic and zero-point Energies -897.863009 Eh
Sum of electronic and thermal Energies -897.842115 Eh
Sum of electronic and thermal Enthalpies -897.841171 Eh
Sum of electronic and thermal Free Energies -897.910869 Eh

IR spectrum

Selected frequency :

ESP charges

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6430 5.0522 1.8634 8.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2179 -127.1731 -129.3970 4.2169 0.2887 -3.8180

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