GENERAL INFO

Title: tea
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97361
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H15N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -292.422705165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7004 -0.0553 0.0287 0.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1062 -46.1123 -46.2479 -0.6905 -0.1483 -0.0264

JOB |

Energies

Energy Value Units
SCF Done: -292.422705165 Eh
Zero-point correction 0.203686 Eh
Thermal correction to Energy 0.213153 Eh
Thermal correction to Enthalpy 0.214097 Eh
Thermal correction to Gibbs Free Energy 0.169787 Eh
Sum of electronic and zero-point Energies -292.219019 Eh
Sum of electronic and thermal Energies -292.209552 Eh
Sum of electronic and thermal Enthalpies -292.208608 Eh
Sum of electronic and thermal Free Energies -292.252918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7004 -0.0553 0.0287 0.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1062 -46.1123 -46.2479 -0.6905 -0.1483 -0.0264

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