GENERAL INFO

Title: 000071660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -525.083080613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3662 0.4375 -0.4383 0.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7573 -82.6043 -82.2537 -0.0915 0.2611 1.4129

JOB |

Energies

Energy Value Units
SCF Done: -525.083112375 Eh
Zero-point correction 0.330936 Eh
Thermal correction to Energy 0.343893 Eh
Thermal correction to Enthalpy 0.344837 Eh
Thermal correction to Gibbs Free Energy 0.291183 Eh
Sum of electronic and zero-point Energies -524.752177 Eh
Sum of electronic and thermal Energies -524.739219 Eh
Sum of electronic and thermal Enthalpies -524.738275 Eh
Sum of electronic and thermal Free Energies -524.791929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3735 -0.5285 0.3141 0.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7467 -83.2222 -81.6515 0.1239 -0.2288 1.1886

Report data Creative Commons License
This HTML file Creative Commons License