GENERAL INFO

Title: 000008068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -252.708946285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 0.4333 0.9967 1.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0577 -40.4482 -39.9336 -0.4040 -1.8974 -2.1227

JOB |

Energies

Energy Value Units
SCF Done: -252.708923583 Eh
Zero-point correction 0.174139 Eh
Thermal correction to Energy 0.182678 Eh
Thermal correction to Enthalpy 0.183622 Eh
Thermal correction to Gibbs Free Energy 0.141250 Eh
Sum of electronic and zero-point Energies -252.534785 Eh
Sum of electronic and thermal Energies -252.526246 Eh
Sum of electronic and thermal Enthalpies -252.525302 Eh
Sum of electronic and thermal Free Energies -252.567674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0183 0.3569 1.0264 1.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0251 -40.1467 -40.3274 -0.2298 -1.8834 -2.1924

Report data Creative Commons License
This HTML file Creative Commons License