GENERAL INFO

Title: 000206830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.893791874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5021 -1.2982 1.5299 3.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1164 -119.5075 -119.3836 1.1732 0.1699 -7.9480

JOB |

Energies

Energy Value Units
SCF Done: -825.893715166 Eh
Zero-point correction 0.389754 Eh
Thermal correction to Energy 0.409365 Eh
Thermal correction to Enthalpy 0.410310 Eh
Thermal correction to Gibbs Free Energy 0.339849 Eh
Sum of electronic and zero-point Energies -825.503961 Eh
Sum of electronic and thermal Energies -825.484350 Eh
Sum of electronic and thermal Enthalpies -825.483405 Eh
Sum of electronic and thermal Free Energies -825.553867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3953 -2.1117 -0.2969 3.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5022 -112.2360 -126.8859 -0.7070 1.0410 2.4880

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