GENERAL INFO

Title: Deprotonation_ax_with_formanilide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C12H18N2O3
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

Frozen section

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: -802.799060380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8426 1.1561 1.6334 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1274 -103.1251 -98.9683 -5.0096 4.8305 5.9270

JOB |

Energies

Energy Value Units
SCF Done: -802.799014198 Eh
Zero-point correction 0.291437 Eh
Thermal correction to Energy 0.315373 Eh
Thermal correction to Enthalpy 0.316555 Eh
Thermal correction to Gibbs Free Energy 0.233920 Eh
Sum of electronic and zero-point Energies -802.507578 Eh
Sum of electronic and thermal Energies -802.483641 Eh
Sum of electronic and thermal Enthalpies -802.482459 Eh
Sum of electronic and thermal Free Energies -802.565095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6599 1.2630 1.5831 4.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9080 -103.1801 -99.0132 -5.0042 4.7721 5.8901

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