GENERAL INFO

Title: /pOMePh_Bpin/PhI pOMePh-Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42879
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C13H12O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -577.850740945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1978 1.5440 -1.3217 2.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8459 -46.0497 -80.1782 -1.7383 -3.3253 -14.0247

JOB |

Energies

Energy Value Units
SCF Done: -577.850740945 Eh
Zero-point correction 0.215143 Eh
Thermal correction to Energy 0.226494 Eh
Thermal correction to Enthalpy 0.227438 Eh
Thermal correction to Gibbs Free Energy 0.177398 Eh
Sum of electronic and zero-point Energies -577.635598 Eh
Sum of electronic and thermal Energies -577.624247 Eh
Sum of electronic and thermal Enthalpies -577.623303 Eh
Sum of electronic and thermal Free Energies -577.673343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1978 1.5440 -1.3217 2.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8459 -46.0497 -80.1782 -1.7383 -3.3253 -14.0247

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