GENERAL INFO

Title: htea
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97365
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H16N
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: 1 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: -292.885312574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1773 -6.2915 -0.2108 6.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0987 -27.9499 -36.1602 0.1646 -0.2143 0.2888

JOB |

Energies

Energy Value Units
SCF Done: -292.885312574 Eh
Zero-point correction 0.219971 Eh
Thermal correction to Energy 0.229503 Eh
Thermal correction to Enthalpy 0.230447 Eh
Thermal correction to Gibbs Free Energy 0.185937 Eh
Sum of electronic and zero-point Energies -292.665341 Eh
Sum of electronic and thermal Energies -292.655810 Eh
Sum of electronic and thermal Enthalpies -292.654865 Eh
Sum of electronic and thermal Free Energies -292.699376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1773 -6.2915 -0.2108 6.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0987 -27.9499 -36.1602 0.1646 -0.2143 0.2888

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