GENERAL INFO

Title: /Bpin-Bdan E-2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1002
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C14H19BO2
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: -720.133086838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5768 0.9396 -0.9704 2.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5050 -95.8249 -100.4283 -3.5859 -0.5052 2.8076

JOB |

Energies

Energy Value Units
SCF Done: -720.133086838 Eh
Zero-point correction 0.310751 Eh
Thermal correction to Energy 0.327136 Eh
Thermal correction to Enthalpy 0.328080 Eh
Thermal correction to Gibbs Free Energy 0.264381 Eh
Sum of electronic and zero-point Energies -719.822336 Eh
Sum of electronic and thermal Energies -719.805951 Eh
Sum of electronic and thermal Enthalpies -719.805006 Eh
Sum of electronic and thermal Free Energies -719.868706 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5768 0.9396 -0.9704 2.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5050 -95.8249 -100.4283 -3.5859 -0.5052 2.8076

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