GENERAL INFO

Title: Deprotonation_with_methylformanilide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C11H18N2O2
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: -689.534654355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8281 1.6386 2.1632 5.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3722 -95.7960 -89.1478 -3.9667 3.4047 2.7755

JOB |

Energies

Energy Value Units
SCF Done: -689.534610348 Eh
Zero-point correction 0.277212 Eh
Thermal correction to Energy 0.300994 Eh
Thermal correction to Enthalpy 0.302175 Eh
Thermal correction to Gibbs Free Energy 0.220684 Eh
Sum of electronic and zero-point Energies -689.257399 Eh
Sum of electronic and thermal Energies -689.233617 Eh
Sum of electronic and thermal Enthalpies -689.232435 Eh
Sum of electronic and thermal Free Energies -689.313926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0020 1.5104 2.2197 5.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4046 -95.8130 -89.0972 -4.1564 3.5271 2.7212

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