GENERAL INFO

Title: 000129293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67259
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: -642.844909098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6742 0.4505 0.5100 0.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5881 -100.9382 -103.4032 -0.3940 -0.0759 0.3782

JOB |

Energies

Energy Value Units
SCF Done: -642.844850014 Eh
Zero-point correction 0.413867 Eh
Thermal correction to Energy 0.431535 Eh
Thermal correction to Enthalpy 0.432479 Eh
Thermal correction to Gibbs Free Energy 0.368248 Eh
Sum of electronic and zero-point Energies -642.430983 Eh
Sum of electronic and thermal Energies -642.413316 Eh
Sum of electronic and thermal Enthalpies -642.412371 Eh
Sum of electronic and thermal Free Energies -642.476602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6749 0.4312 0.5258 0.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5882 -100.9214 -103.3635 -0.4288 -0.1203 0.4638

Report data Creative Commons License
This HTML file Creative Commons License