GENERAL INFO

Title: /Diels_Alder add-ma9-bq-mixb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C21H16O2
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 BENZOQUINONE
Eps= 2.700000
Eps(inf)= 2.129000

JOB |

Energies

Energy Value Units
SCF Done: -960.599351905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 -1.0386 0.7413 1.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1055 -141.7258 -141.4909 -5.6633 7.1150 -1.0417

JOB |

Energies

Energy Value Units
SCF Done: -960.599351905 Eh
Zero-point correction 0.307011 Eh
Thermal correction to Energy 0.326228 Eh
Thermal correction to Enthalpy 0.327173 Eh
Thermal correction to Gibbs Free Energy 0.259020 Eh
Sum of electronic and zero-point Energies -960.292341 Eh
Sum of electronic and thermal Energies -960.273123 Eh
Sum of electronic and thermal Enthalpies -960.272179 Eh
Sum of electronic and thermal Free Energies -960.340332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 -1.0386 0.7413 1.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1055 -141.7258 -141.4909 -5.6633 7.1150 -1.0417

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