GENERAL INFO

Title: ar2dmnome_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93357
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H18NO
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -750.508478768 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7410 2.5129 -0.0412 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2914 -57.0528 -98.2894 3.8048 -0.6048 -9.3838

JOB |

Energies

Energy Value Units
SCF Done: -750.508478768 Eh
Zero-point correction 0.303792 Eh
Thermal correction to Energy 0.320845 Eh
Thermal correction to Enthalpy 0.321789 Eh
Thermal correction to Gibbs Free Energy 0.257299 Eh
Sum of electronic and zero-point Energies -750.204687 Eh
Sum of electronic and thermal Energies -750.187634 Eh
Sum of electronic and thermal Enthalpies -750.186690 Eh
Sum of electronic and thermal Free Energies -750.251179 Eh

Spin

S^2

S**2 before annihilation = 0.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7410 2.5129 -0.0411 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2914 -57.0528 -98.2894 3.8048 -0.6048 -9.3838

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