GENERAL INFO

Title: 000014251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 38 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -724.097407653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.8655 0.4507 0.0226 32.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
143.1645 -111.4377 -108.6437 4.3064 0.2701 -0.0969

JOB |

Energies

Energy Value Units
SCF Done: -724.097437733 Eh
Zero-point correction 0.523446 Eh
Thermal correction to Energy 0.548380 Eh
Thermal correction to Enthalpy 0.549324 Eh
Thermal correction to Gibbs Free Energy 0.465662 Eh
Sum of electronic and zero-point Energies -723.573992 Eh
Sum of electronic and thermal Energies -723.549058 Eh
Sum of electronic and thermal Enthalpies -723.548113 Eh
Sum of electronic and thermal Free Energies -723.631776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-32.6851 -0.2259 0.0415 32.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
140.7113 -111.4815 -108.6401 2.6483 -0.3670 -0.0133

Report data Creative Commons License
This HTML file Creative Commons License