GENERAL INFO

Title: 12DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192738
Program: Gaussian 09 EM64L-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: -650.246266848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9059 2.2552 1.1419 4.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4373 -89.4538 -86.3276 -0.8068 1.9018 4.0755

JOB |

Energies

Energy Value Units
SCF Done: -650.246266848 Eh
Zero-point correction 0.253414 Eh
Thermal correction to Energy 0.275614 Eh
Thermal correction to Enthalpy 0.276796 Eh
Thermal correction to Gibbs Free Energy 0.198793 Eh
Sum of electronic and zero-point Energies -649.992853 Eh
Sum of electronic and thermal Energies -649.970653 Eh
Sum of electronic and thermal Enthalpies -649.969471 Eh
Sum of electronic and thermal Free Energies -650.047474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9059 2.2552 1.1419 4.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4373 -89.4538 -86.3276 -0.8068 1.9018 4.0755

Report data Creative Commons License
This HTML file Creative Commons License