GENERAL INFO

Title: /Diels_Alder add-h9-bq-mixb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C20H14O2
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent BENZOQUINONE
Eps= 2.700000
Eps(inf)= 2.129000

JOB |

Energies

Energy Value Units
SCF Done: -921.271336349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4762 1.0209 -0.0024 1.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5610 -134.0095 -137.0364 8.8973 -0.1695 -0.0963

JOB |

Energies

Energy Value Units
SCF Done: -921.271336349 Eh
Zero-point correction 0.279054 Eh
Thermal correction to Energy 0.296727 Eh
Thermal correction to Enthalpy 0.297671 Eh
Thermal correction to Gibbs Free Energy 0.232140 Eh
Sum of electronic and zero-point Energies -920.992282 Eh
Sum of electronic and thermal Energies -920.974609 Eh
Sum of electronic and thermal Enthalpies -920.973665 Eh
Sum of electronic and thermal Free Energies -921.039197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4762 1.0209 -0.0024 1.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5610 -134.0095 -137.0364 8.8973 -0.1695 -0.0963

Report data Creative Commons License
This HTML file Creative Commons License