GENERAL INFO

Title: /Diels_Alder h9-mixm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C14H10
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: -539.683222570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9184 -69.3463 -89.3942 0.1799 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -539.683222570 Eh
Zero-point correction 0.193406 Eh
Thermal correction to Energy 0.202855 Eh
Thermal correction to Enthalpy 0.203799 Eh
Thermal correction to Gibbs Free Energy 0.158636 Eh
Sum of electronic and zero-point Energies -539.489816 Eh
Sum of electronic and thermal Energies -539.480367 Eh
Sum of electronic and thermal Enthalpies -539.479423 Eh
Sum of electronic and thermal Free Energies -539.524586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9184 -69.3463 -89.3942 0.1799 0.0000 0.0000

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