GENERAL INFO

Title: /Diels_Alder add-ma9-bq-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29313
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

JOB |

Energies

Energy Value Units
SCF Done: -960.593371514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4664 -0.8558 0.6125 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9277 -140.9197 -140.9653 -5.0839 6.2212 -0.8396

JOB |

Energies

Energy Value Units
SCF Done: -960.593371514 Eh
Zero-point correction 0.307082 Eh
Thermal correction to Energy 0.326300 Eh
Thermal correction to Enthalpy 0.327244 Eh
Thermal correction to Gibbs Free Energy 0.259050 Eh
Sum of electronic and zero-point Energies -960.286289 Eh
Sum of electronic and thermal Energies -960.267072 Eh
Sum of electronic and thermal Enthalpies -960.266127 Eh
Sum of electronic and thermal Free Energies -960.334321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4664 -0.8558 0.6125 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9277 -140.9197 -140.9653 -5.0839 6.2212 -0.8396

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