GENERAL INFO

Title: /Diels_Alder add-h9-bq-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C20H14O2
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: -921.264993146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 0.8724 -0.0011 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3327 -133.5310 -136.0365 7.8746 -0.0738 -0.0276

JOB |

Energies

Energy Value Units
SCF Done: -921.264993146 Eh
Zero-point correction 0.279096 Eh
Thermal correction to Energy 0.296774 Eh
Thermal correction to Enthalpy 0.297718 Eh
Thermal correction to Gibbs Free Energy 0.232142 Eh
Sum of electronic and zero-point Energies -920.985897 Eh
Sum of electronic and thermal Energies -920.968219 Eh
Sum of electronic and thermal Enthalpies -920.967275 Eh
Sum of electronic and thermal Free Energies -921.032851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 0.8724 -0.0011 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3327 -133.5310 -136.0365 7.8746 -0.0738 -0.0276

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