GENERAL INFO

Title: 000046295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1
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: -679.681359047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2788 -0.5930 0.7284 0.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0634 -100.7582 -104.6968 1.0665 3.1652 -2.3043

JOB |

Energies

Energy Value Units
SCF Done: -679.681204385 Eh
Zero-point correction 0.392327 Eh
Thermal correction to Energy 0.411397 Eh
Thermal correction to Enthalpy 0.412341 Eh
Thermal correction to Gibbs Free Energy 0.341768 Eh
Sum of electronic and zero-point Energies -679.288877 Eh
Sum of electronic and thermal Energies -679.269807 Eh
Sum of electronic and thermal Enthalpies -679.268863 Eh
Sum of electronic and thermal Free Energies -679.339436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2378 0.7001 -0.6427 0.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9584 -100.2364 -105.5648 -0.0899 -3.6743 -1.5143

Report data Creative Commons License
This HTML file Creative Commons License