GENERAL INFO

Title: /Diels_Alder h9-mixb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29296
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 BENZOQUINONE
Eps= 2.700000
Eps(inf)= 2.129000

JOB |

Energies

Energy Value Units
SCF Done: -539.680537962 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
-70.6583 -71.0417 -89.1878 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -539.680537962 Eh
Zero-point correction 0.193442 Eh
Thermal correction to Energy 0.202905 Eh
Thermal correction to Enthalpy 0.203849 Eh
Thermal correction to Gibbs Free Energy 0.158627 Eh
Sum of electronic and zero-point Energies -539.487096 Eh
Sum of electronic and thermal Energies -539.477633 Eh
Sum of electronic and thermal Enthalpies -539.476689 Eh
Sum of electronic and thermal Free Energies -539.521911 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
-70.6583 -71.0417 -89.1878 0.0000 0.0000 0.0000

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