GENERAL INFO

Title: /Ph_Bpin/PhI Ph-Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43019
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H10
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: -463.323631027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0010 -0.0019 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1006 -60.7036 -65.5283 -4.3849 -5.5414 -3.0788

JOB |

Energies

Energy Value Units
SCF Done: -463.323631027 Eh
Zero-point correction 0.182266 Eh
Thermal correction to Energy 0.191088 Eh
Thermal correction to Enthalpy 0.192032 Eh
Thermal correction to Gibbs Free Energy 0.147812 Eh
Sum of electronic and zero-point Energies -463.141365 Eh
Sum of electronic and thermal Energies -463.132544 Eh
Sum of electronic and thermal Enthalpies -463.131599 Eh
Sum of electronic and thermal Free Energies -463.175819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0010 -0.0019 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1006 -60.7037 -65.5283 -4.3849 -5.5414 -3.0788

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