GENERAL INFO

Title: ar2dmn2_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93372
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H21N2
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: -769.957738802 Eh

Spin

S^2

S**2 before annihilation = 0.7778

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5668 -0.0135 -2.3310 2.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5060 -55.9118 -102.0968 1.0000 -0.5653 0.8893

JOB |

Energies

Energy Value Units
SCF Done: -769.957738802 Eh
Zero-point correction 0.344521 Eh
Thermal correction to Energy 0.363385 Eh
Thermal correction to Enthalpy 0.364330 Eh
Thermal correction to Gibbs Free Energy 0.295535 Eh
Sum of electronic and zero-point Energies -769.613218 Eh
Sum of electronic and thermal Energies -769.594353 Eh
Sum of electronic and thermal Enthalpies -769.593409 Eh
Sum of electronic and thermal Free Energies -769.662204 Eh

Spin

S^2

S**2 before annihilation = 0.7778

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5668 -0.0135 -2.3310 2.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5060 -55.9119 -102.0968 1.0000 -0.5653 0.8893

Report data Creative Commons License
This HTML file Creative Commons License