GENERAL INFO

Title: ar2dmnome_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93356
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: 0 2

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: -750.506478289 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7272 2.3016 -0.0522 2.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2281 -59.9729 -98.7494 3.6825 -0.5604 -8.7634

JOB |

Energies

Energy Value Units
SCF Done: -750.506478289 Eh
Zero-point correction 0.303833 Eh
Thermal correction to Energy 0.320866 Eh
Thermal correction to Enthalpy 0.321811 Eh
Thermal correction to Gibbs Free Energy 0.257395 Eh
Sum of electronic and zero-point Energies -750.202645 Eh
Sum of electronic and thermal Energies -750.185612 Eh
Sum of electronic and thermal Enthalpies -750.184668 Eh
Sum of electronic and thermal Free Energies -750.249083 Eh

Spin

S^2

S**2 before annihilation = 0.7791

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7272 2.3016 -0.0522 2.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2281 -59.9728 -98.7493 3.6825 -0.5604 -8.7634

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