GENERAL INFO

Title: 000131494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 38 N 3
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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -756.637280005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3802 1.4886 -0.0510 2.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
198.8129 -64.8056 -90.4649 -4.6346 2.2231 2.8889

JOB |

Energies

Energy Value Units
SCF Done: -756.637285626 Eh
Zero-point correction 0.528079 Eh
Thermal correction to Energy 0.551756 Eh
Thermal correction to Enthalpy 0.552701 Eh
Thermal correction to Gibbs Free Energy 0.474580 Eh
Sum of electronic and zero-point Energies -756.109206 Eh
Sum of electronic and thermal Energies -756.085529 Eh
Sum of electronic and thermal Enthalpies -756.084585 Eh
Sum of electronic and thermal Free Energies -756.162705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5978 -0.9024 -0.0987 1.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
198.9445 -64.6442 -90.8118 0.7978 0.1919 -0.1558

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