GENERAL INFO

Title: /Diels_Alder add-h9-ma-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C18H12O3
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: -919.102088005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9443 0.2550 -0.0094 3.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1889 -122.6857 -120.9491 -12.6999 -0.1461 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -919.102088005 Eh
Zero-point correction 0.249701 Eh
Thermal correction to Energy 0.266351 Eh
Thermal correction to Enthalpy 0.267295 Eh
Thermal correction to Gibbs Free Energy 0.203508 Eh
Sum of electronic and zero-point Energies -918.852387 Eh
Sum of electronic and thermal Energies -918.835737 Eh
Sum of electronic and thermal Enthalpies -918.834793 Eh
Sum of electronic and thermal Free Energies -918.898580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9443 0.2550 -0.0094 3.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1889 -122.6857 -120.9490 -12.6999 -0.1461 -0.0168

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