GENERAL INFO

Title: /STEP-A/MeOH C
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1046
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C20H31B2O4
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: -1131.37759745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9092 -5.0228 0.2152 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4689 -164.8287 -170.4239 -9.8815 0.7420 -0.3422

JOB |

Energies

Energy Value Units
SCF Done: -1131.37759745 Eh
Zero-point correction 0.491481 Eh
Thermal correction to Energy 0.517986 Eh
Thermal correction to Enthalpy 0.518930 Eh
Thermal correction to Gibbs Free Energy 0.433510 Eh
Sum of electronic and zero-point Energies -1130.886116 Eh
Sum of electronic and thermal Energies -1130.859611 Eh
Sum of electronic and thermal Enthalpies -1130.858667 Eh
Sum of electronic and thermal Free Energies -1130.944087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9092 -5.0228 0.2152 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4689 -164.8286 -170.4239 -9.8815 0.7420 -0.3422

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