GENERAL INFO

Title: /Diels_Alder add-ma9-ma-mixm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C19H14O3
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: -958.443257240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8151 0.0001 -0.2151 5.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1524 -125.1907 -128.9956 11.2595 -10.7172 1.2276

JOB |

Energies

Energy Value Units
SCF Done: -958.443257240 Eh
Zero-point correction 0.277510 Eh
Thermal correction to Energy 0.295711 Eh
Thermal correction to Enthalpy 0.296655 Eh
Thermal correction to Gibbs Free Energy 0.230080 Eh
Sum of electronic and zero-point Energies -958.165747 Eh
Sum of electronic and thermal Energies -958.147546 Eh
Sum of electronic and thermal Enthalpies -958.146602 Eh
Sum of electronic and thermal Free Energies -958.213177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8151 0.0001 -0.2151 5.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1525 -125.1907 -128.9956 11.2595 -10.7171 1.2276

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