GENERAL INFO

Title: /Diels_Alder add-ma9-ma-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C19H14O3
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: -958.430160074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8768 0.0088 -0.4282 3.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1422 -125.5667 -129.9063 8.1267 -9.7520 0.8067

JOB |

Energies

Energy Value Units
SCF Done: -958.430160074 Eh
Zero-point correction 0.277710 Eh
Thermal correction to Energy 0.295924 Eh
Thermal correction to Enthalpy 0.296869 Eh
Thermal correction to Gibbs Free Energy 0.230192 Eh
Sum of electronic and zero-point Energies -958.152450 Eh
Sum of electronic and thermal Energies -958.134236 Eh
Sum of electronic and thermal Enthalpies -958.133292 Eh
Sum of electronic and thermal Free Energies -958.199968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8768 0.0088 -0.4282 3.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1422 -125.5667 -129.9063 8.1267 -9.7520 0.8067

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