GENERAL INFO

Title: /Diels_Alder dma9-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H14
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: -618.327596744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0938 0.0000 -0.0378 0.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7001 -84.0840 -101.5727 0.0001 -0.0262 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -618.327596744 Eh
Zero-point correction 0.248579 Eh
Thermal correction to Energy 0.261726 Eh
Thermal correction to Enthalpy 0.262670 Eh
Thermal correction to Gibbs Free Energy 0.207028 Eh
Sum of electronic and zero-point Energies -618.079017 Eh
Sum of electronic and thermal Energies -618.065871 Eh
Sum of electronic and thermal Enthalpies -618.064927 Eh
Sum of electronic and thermal Free Energies -618.120569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0939 0.0000 -0.0378 0.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7001 -84.0840 -101.5727 0.0001 -0.0262 -0.0007

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