GENERAL INFO

Title: /STEP-B/MeOH B_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1012
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C19H29B2O4
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

JOB |

Energies

Energy Value Units
SCF Done: -1092.04974297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0348 3.0964 0.1840 9.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6508 -153.7259 -158.5275 4.3519 0.1527 2.7939

JOB |

Energies

Energy Value Units
SCF Done: -1092.04974297 Eh
Zero-point correction 0.464211 Eh
Thermal correction to Energy 0.489358 Eh
Thermal correction to Enthalpy 0.490302 Eh
Thermal correction to Gibbs Free Energy 0.407920 Eh
Sum of electronic and zero-point Energies -1091.585532 Eh
Sum of electronic and thermal Energies -1091.560385 Eh
Sum of electronic and thermal Enthalpies -1091.559440 Eh
Sum of electronic and thermal Free Energies -1091.641823 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0348 3.0964 0.1840 9.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6508 -153.7259 -158.5275 4.3519 0.1527 2.7939

Report data Creative Commons License
This HTML file Creative Commons License