GENERAL INFO

Title: ar2dmn2_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93371
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H21N2
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: -769.955572220 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5924 0.0133 -2.1637 2.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4900 -59.9207 -102.6434 0.9654 -0.3017 0.9037

JOB |

Energies

Energy Value Units
SCF Done: -769.955572220 Eh
Zero-point correction 0.344590 Eh
Thermal correction to Energy 0.363423 Eh
Thermal correction to Enthalpy 0.364367 Eh
Thermal correction to Gibbs Free Energy 0.295703 Eh
Sum of electronic and zero-point Energies -769.610982 Eh
Sum of electronic and thermal Energies -769.592150 Eh
Sum of electronic and thermal Enthalpies -769.591205 Eh
Sum of electronic and thermal Free Energies -769.659869 Eh

Spin

S^2

S**2 before annihilation = 0.7781

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5924 0.0133 -2.1638 2.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4900 -59.9207 -102.6434 0.9654 -0.3017 0.9037

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