GENERAL INFO

Title: /Diels_Alder add-dma9-bq-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C22H18O2
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: -999.920409470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 0.0003 1.0476 1.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9628 -147.2790 -147.0529 0.0019 7.5183 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -999.920409470 Eh
Zero-point correction 0.335077 Eh
Thermal correction to Energy 0.355914 Eh
Thermal correction to Enthalpy 0.356858 Eh
Thermal correction to Gibbs Free Energy 0.284920 Eh
Sum of electronic and zero-point Energies -999.585333 Eh
Sum of electronic and thermal Energies -999.564496 Eh
Sum of electronic and thermal Enthalpies -999.563551 Eh
Sum of electronic and thermal Free Energies -999.635489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 0.0003 1.0476 1.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9628 -147.2790 -147.0529 0.0019 7.5183 0.0023

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