GENERAL INFO

Title: 000185741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -564.334107550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5814 -0.2087 0.6024 0.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6998 -88.1910 -88.9862 -0.3475 -0.1411 -0.0547

JOB |

Energies

Energy Value Units
SCF Done: -564.334113311 Eh
Zero-point correction 0.357129 Eh
Thermal correction to Energy 0.372055 Eh
Thermal correction to Enthalpy 0.372999 Eh
Thermal correction to Gibbs Free Energy 0.315573 Eh
Sum of electronic and zero-point Energies -563.976984 Eh
Sum of electronic and thermal Energies -563.962058 Eh
Sum of electronic and thermal Enthalpies -563.961114 Eh
Sum of electronic and thermal Free Energies -564.018541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5917 0.2049 0.5937 0.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6417 -88.1741 -88.9844 -0.3047 0.1876 0.0641

Report data Creative Commons License
This HTML file Creative Commons License