GENERAL INFO

Title: /Diels_Alder ts-ma9-ma-mixm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C19H14O3
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: -958.416699756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7917 1.4091 -2.9603 8.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5062 -124.1876 -132.2290 7.1455 -16.7989 0.1630

JOB |

Energies

Energy Value Units
SCF Done: -958.416699756 Eh
Zero-point correction 0.278328 Eh
Thermal correction to Energy 0.294777 Eh
Thermal correction to Enthalpy 0.295721 Eh
Thermal correction to Gibbs Free Energy 0.235228 Eh
Sum of electronic and zero-point Energies -958.138372 Eh
Sum of electronic and thermal Energies -958.121923 Eh
Sum of electronic and thermal Enthalpies -958.120979 Eh
Sum of electronic and thermal Free Energies -958.181472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7917 1.4091 -2.9603 8.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5063 -124.1876 -132.2290 7.1455 -16.7989 0.1630

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