GENERAL INFO

Title: 000087568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -642.823979765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1057 -1.9358 -0.2836 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6290 -104.2134 -100.4631 16.8702 2.9136 -0.6004

JOB |

Energies

Energy Value Units
SCF Done: -642.824080504 Eh
Zero-point correction 0.407978 Eh
Thermal correction to Energy 0.429189 Eh
Thermal correction to Enthalpy 0.430133 Eh
Thermal correction to Gibbs Free Energy 0.354589 Eh
Sum of electronic and zero-point Energies -642.416102 Eh
Sum of electronic and thermal Energies -642.394892 Eh
Sum of electronic and thermal Enthalpies -642.393947 Eh
Sum of electronic and thermal Free Energies -642.469492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0966 1.9746 0.0537 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7361 -104.5134 -100.3632 -17.9893 -0.5476 -0.0251

Report data Creative Commons License
This HTML file Creative Commons License