GENERAL INFO

Title: tea_cat-rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97362
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H15N
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -292.229344339 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3568 -6.3184 -0.2028 6.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6797 -25.4983 -33.7524 0.2062 -0.3270 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -292.229344339 Eh
Zero-point correction 0.204105 Eh
Thermal correction to Energy 0.213536 Eh
Thermal correction to Enthalpy 0.214480 Eh
Thermal correction to Gibbs Free Energy 0.169624 Eh
Sum of electronic and zero-point Energies -292.025239 Eh
Sum of electronic and thermal Energies -292.015808 Eh
Sum of electronic and thermal Enthalpies -292.014864 Eh
Sum of electronic and thermal Free Energies -292.059720 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3568 -6.3184 -0.2028 6.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6797 -25.4983 -33.7524 0.2062 -0.3270 0.3003

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