GENERAL INFO

Title: BP1-H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216874
Program: Gaussian 16 ES64L-G16RevC.01
Author: Sanjosé-Orduna, Jesus
Formula: C13H11O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -577.045114959 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0598 -0.2723 0.6362 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5978 -73.5000 -86.2631 -3.7864 1.7511 1.2414

JOB |

Energies

Energy Value Units
SCF Done: -577.045114959 Eh
Zero-point correction 0.203502 Eh
Thermal correction to Energy 0.214656 Eh
Thermal correction to Enthalpy 0.215600 Eh
Thermal correction to Gibbs Free Energy 0.165157 Eh
Sum of electronic and zero-point Energies -576.841613 Eh
Sum of electronic and thermal Energies -576.830459 Eh
Sum of electronic and thermal Enthalpies -576.829515 Eh
Sum of electronic and thermal Free Energies -576.879958 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0598 -0.2723 0.6362 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5978 -73.5000 -86.2631 -3.7864 1.7511 1.2414

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