GENERAL INFO

Title: /Diels_Alder add-dma9-ma-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C20H16O3
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

JOB |

Energies

Energy Value Units
SCF Done: -997.756855744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9029 -0.0056 0.5737 3.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0462 -132.1208 -135.6419 0.0065 -12.6682 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -997.756855744 Eh
Zero-point correction 0.305828 Eh
Thermal correction to Energy 0.325506 Eh
Thermal correction to Enthalpy 0.326451 Eh
Thermal correction to Gibbs Free Energy 0.257447 Eh
Sum of electronic and zero-point Energies -997.451028 Eh
Sum of electronic and thermal Energies -997.431349 Eh
Sum of electronic and thermal Enthalpies -997.430405 Eh
Sum of electronic and thermal Free Energies -997.499409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9029 -0.0056 0.5737 3.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0462 -132.1208 -135.6419 0.0065 -12.6682 0.0123

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