GENERAL INFO

Title: /Diels_Alder ma-mixm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C4H2O3
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 CS NOp 2

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: -379.418618912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.5481 0.0000 5.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6281 -36.0614 -50.7979 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -379.418618912 Eh
Zero-point correction 0.055233 Eh
Thermal correction to Energy 0.060445 Eh
Thermal correction to Enthalpy 0.061389 Eh
Thermal correction to Gibbs Free Energy 0.026135 Eh
Sum of electronic and zero-point Energies -379.363386 Eh
Sum of electronic and thermal Energies -379.358174 Eh
Sum of electronic and thermal Enthalpies -379.357230 Eh
Sum of electronic and thermal Free Energies -379.392484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.5481 0.0000 5.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6281 -36.0614 -50.7979 -0.0001 0.0000 0.0000

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