GENERAL INFO

Title: 000048696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 36 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -701.176559489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.0100 -0.9505 0.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
67.7705 -87.0832 -89.2927 -3.3730 0.0885 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -701.176559463 Eh
Zero-point correction 0.499349 Eh
Thermal correction to Energy 0.522107 Eh
Thermal correction to Enthalpy 0.523052 Eh
Thermal correction to Gibbs Free Energy 0.447335 Eh
Sum of electronic and zero-point Energies -700.677211 Eh
Sum of electronic and thermal Energies -700.654452 Eh
Sum of electronic and thermal Enthalpies -700.653508 Eh
Sum of electronic and thermal Free Energies -700.729224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 -0.9562 0.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
67.7704 -87.0831 -89.2916 -3.3753 -0.0003 0.0002

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