GENERAL INFO

Title: 01-Sub_1Ph_Enyne
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65975
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C10H8
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -385.825947887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3744 0.2276 0.0146 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6474 -62.9031 -51.1741 -1.8992 1.8316 2.9802

JOB |

Energies

Energy Value Units
SCF Done: -385.825947887 Eh
Zero-point correction 0.142802 Eh
Thermal correction to Energy 0.151601 Eh
Thermal correction to Enthalpy 0.152545 Eh
Thermal correction to Gibbs Free Energy 0.108361 Eh
Sum of electronic and zero-point Energies -385.683146 Eh
Sum of electronic and thermal Energies -385.674347 Eh
Sum of electronic and thermal Enthalpies -385.673403 Eh
Sum of electronic and thermal Free Energies -385.717587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3744 0.2276 0.0146 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6475 -62.9031 -51.1741 -1.8992 1.8316 2.9802

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