GENERAL INFO

Title: 000258683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29N3
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: -828.276576413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3476 0.2017 0.6578 2.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0950 -126.3670 -116.7406 -0.5051 -0.2517 3.6314

JOB |

Energies

Energy Value Units
SCF Done: -828.276546284 Eh
Zero-point correction 0.434046 Eh
Thermal correction to Energy 0.455149 Eh
Thermal correction to Enthalpy 0.456093 Eh
Thermal correction to Gibbs Free Energy 0.382177 Eh
Sum of electronic and zero-point Energies -827.842501 Eh
Sum of electronic and thermal Energies -827.821397 Eh
Sum of electronic and thermal Enthalpies -827.820453 Eh
Sum of electronic and thermal Free Energies -827.894369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3408 -0.6540 -0.2748 2.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2584 -116.7337 -126.4129 0.2288 -0.4192 3.5895

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