GENERAL INFO

Title: /Diels_Alder ts-dma9-ma-mixm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C20H16O3
Calculation type: Geometry optimization TS
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: -997.746989298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7697 0.0000 3.2075 8.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0825 -129.9579 -137.3960 0.0000 -18.3308 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -997.746989298 Eh
Zero-point correction 0.306521 Eh
Thermal correction to Energy 0.324249 Eh
Thermal correction to Enthalpy 0.325193 Eh
Thermal correction to Gibbs Free Energy 0.262574 Eh
Sum of electronic and zero-point Energies -997.440468 Eh
Sum of electronic and thermal Energies -997.422741 Eh
Sum of electronic and thermal Enthalpies -997.421797 Eh
Sum of electronic and thermal Free Energies -997.484415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7697 0.0000 3.2075 8.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0825 -129.9579 -137.3960 0.0000 -18.3308 0.0000

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