GENERAL INFO

Title: 000040761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -566.724075758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2899 -0.6598 1.0276 1.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2500 -93.9188 -90.8175 -6.3461 8.8478 1.9737

JOB |

Energies

Energy Value Units
SCF Done: -566.724063779 Eh
Zero-point correction 0.397934 Eh
Thermal correction to Energy 0.417549 Eh
Thermal correction to Enthalpy 0.418493 Eh
Thermal correction to Gibbs Free Energy 0.347466 Eh
Sum of electronic and zero-point Energies -566.326130 Eh
Sum of electronic and thermal Energies -566.306515 Eh
Sum of electronic and thermal Enthalpies -566.305571 Eh
Sum of electronic and thermal Free Energies -566.376598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2932 0.6182 1.0522 1.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1946 -93.7580 -91.0686 -5.9782 -9.0847 -2.1220

Report data Creative Commons License
This HTML file Creative Commons License