GENERAL INFO

Title: /STEP-A/MeOH E-1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1041
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C15H21BO2
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -759.451277301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9701 -0.3932 -0.0229 2.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4308 -103.9949 -101.6736 -0.0640 0.1868 -1.4548

JOB |

Energies

Energy Value Units
SCF Done: -759.451277301 Eh
Zero-point correction 0.337736 Eh
Thermal correction to Energy 0.355390 Eh
Thermal correction to Enthalpy 0.356334 Eh
Thermal correction to Gibbs Free Energy 0.290746 Eh
Sum of electronic and zero-point Energies -759.113541 Eh
Sum of electronic and thermal Energies -759.095887 Eh
Sum of electronic and thermal Enthalpies -759.094943 Eh
Sum of electronic and thermal Free Energies -759.160531 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9701 -0.3933 -0.0229 2.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4308 -103.9949 -101.6736 -0.0640 0.1867 -1.4548

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