GENERAL INFO

Title: ar2dmnome_cat_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93368
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H18NO
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -750.366029075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 4.3688 0.7853 4.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3447 11.9836 -85.2303 3.9063 -1.0660 -10.7489

JOB |

Energies

Energy Value Units
SCF Done: -750.366029075 Eh
Zero-point correction 0.307506 Eh
Thermal correction to Energy 0.324220 Eh
Thermal correction to Enthalpy 0.325164 Eh
Thermal correction to Gibbs Free Energy 0.262585 Eh
Sum of electronic and zero-point Energies -750.058523 Eh
Sum of electronic and thermal Energies -750.041809 Eh
Sum of electronic and thermal Enthalpies -750.040865 Eh
Sum of electronic and thermal Free Energies -750.103444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6402 4.3688 0.7853 4.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3447 11.9836 -85.2303 3.9063 -1.0660 -10.7488

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