GENERAL INFO

Title: /Diels_Alder add-dma9-ma-mixm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C20H16O3
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 MIXMALEIC
Eps= 26.700000
Eps(inf)= 2.420000

JOB |

Energies

Energy Value Units
SCF Done: -997.769678475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9818 0.0044 0.4739 6.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4257 -131.0507 -134.6641 0.0036 -15.5327 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -997.769678475 Eh
Zero-point correction 0.305405 Eh
Thermal correction to Energy 0.325187 Eh
Thermal correction to Enthalpy 0.326132 Eh
Thermal correction to Gibbs Free Energy 0.256708 Eh
Sum of electronic and zero-point Energies -997.464274 Eh
Sum of electronic and thermal Energies -997.444491 Eh
Sum of electronic and thermal Enthalpies -997.443547 Eh
Sum of electronic and thermal Free Energies -997.512970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9818 0.0044 0.4739 6.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4257 -131.0507 -134.6641 0.0036 -15.5327 -0.0168

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