GENERAL INFO

Title: 000059533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.085871795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1129 -6.1368 -2.4776 15.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6716 -81.1129 -109.7814 -16.9322 -4.0802 -1.9845

JOB |

Energies

Energy Value Units
SCF Done: -825.085873489 Eh
Zero-point correction 0.380140 Eh
Thermal correction to Energy 0.399138 Eh
Thermal correction to Enthalpy 0.400082 Eh
Thermal correction to Gibbs Free Energy 0.330622 Eh
Sum of electronic and zero-point Energies -824.705734 Eh
Sum of electronic and thermal Energies -824.686736 Eh
Sum of electronic and thermal Enthalpies -824.685792 Eh
Sum of electronic and thermal Free Energies -824.755252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1836 13.7841 1.1889 14.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9317 -57.7687 -109.9539 6.3629 2.2062 -3.1674

Report data Creative Commons License
This HTML file Creative Commons License