GENERAL INFO

Title: tea_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97360
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H14N
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
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
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -291.771290474 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0185 -0.7507 -0.8979 1.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8340 -43.3957 -45.2936 -0.9258 -0.7986 0.3943

JOB |

Energies

Energy Value Units
SCF Done: -291.771290474 Eh
Zero-point correction 0.189883 Eh
Thermal correction to Energy 0.199768 Eh
Thermal correction to Enthalpy 0.200712 Eh
Thermal correction to Gibbs Free Energy 0.154166 Eh
Sum of electronic and zero-point Energies -291.581407 Eh
Sum of electronic and thermal Energies -291.571523 Eh
Sum of electronic and thermal Enthalpies -291.570579 Eh
Sum of electronic and thermal Free Energies -291.617124 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0185 -0.7507 -0.8979 1.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8340 -43.3957 -45.2936 -0.9258 -0.7986 0.3943

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