GENERAL INFO

Title: /Diels_Alder ts-h9-ma-mixm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C18H12O3
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: -919.084304207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4661 2.9197 -0.0002 8.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4484 -125.0362 -120.5372 -18.0494 0.0011 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -919.084304207 Eh
Zero-point correction 0.250352 Eh
Thermal correction to Energy 0.265368 Eh
Thermal correction to Enthalpy 0.266312 Eh
Thermal correction to Gibbs Free Energy 0.208247 Eh
Sum of electronic and zero-point Energies -918.833952 Eh
Sum of electronic and thermal Energies -918.818936 Eh
Sum of electronic and thermal Enthalpies -918.817992 Eh
Sum of electronic and thermal Free Energies -918.876057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4661 2.9197 -0.0002 8.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4484 -125.0362 -120.5372 -18.0494 0.0011 0.0002

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