GENERAL INFO

Title: 10DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192762
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C10H16N2O2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -650.262287638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9165 -4.2085 -0.9367 5.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8519 -84.6552 -87.7413 13.6970 5.7849 2.9963

JOB |

Energies

Energy Value Units
SCF Done: -650.262287638 Eh
Zero-point correction 0.253655 Eh
Thermal correction to Energy 0.275906 Eh
Thermal correction to Enthalpy 0.277088 Eh
Thermal correction to Gibbs Free Energy 0.198736 Eh
Sum of electronic and zero-point Energies -650.008632 Eh
Sum of electronic and thermal Energies -649.986382 Eh
Sum of electronic and thermal Enthalpies -649.985200 Eh
Sum of electronic and thermal Free Energies -650.063552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9165 -4.2085 -0.9367 5.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8519 -84.6552 -87.7413 13.6970 5.7849 2.9963

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