GENERAL INFO

Title: ar3m2_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93277
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H31N2O2
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: -1345.62485505 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2301 -0.0904 -0.4094 0.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3229 -187.2589 -171.2142 0.6852 -0.5927 -3.1110

JOB |

Energies

Energy Value Units
SCF Done: -1345.62485505 Eh
Zero-point correction 0.538317 Eh
Thermal correction to Energy 0.566016 Eh
Thermal correction to Enthalpy 0.566960 Eh
Thermal correction to Gibbs Free Energy 0.476433 Eh
Sum of electronic and zero-point Energies -1345.086538 Eh
Sum of electronic and thermal Energies -1345.058839 Eh
Sum of electronic and thermal Enthalpies -1345.057895 Eh
Sum of electronic and thermal Free Energies -1345.148422 Eh

Spin

S^2

S**2 before annihilation = 0.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2301 -0.0904 -0.4094 0.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3229 -187.2587 -171.2141 0.6852 -0.5927 -3.1110

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