GENERAL INFO

Title: 000234359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -524.995238031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1831 0.0408 0.5899 0.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2488 -81.6705 -84.8295 -0.5437 0.7549 -0.1896

JOB |

Energies

Energy Value Units
SCF Done: -524.995218086 Eh
Zero-point correction 0.321719 Eh
Thermal correction to Energy 0.338253 Eh
Thermal correction to Enthalpy 0.339197 Eh
Thermal correction to Gibbs Free Energy 0.277529 Eh
Sum of electronic and zero-point Energies -524.673499 Eh
Sum of electronic and thermal Energies -524.656965 Eh
Sum of electronic and thermal Enthalpies -524.656021 Eh
Sum of electronic and thermal Free Energies -524.717689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 0.0128 -0.5951 0.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2985 -81.6612 -84.7768 0.5866 0.9745 0.0817

Report data Creative Commons License
This HTML file Creative Commons License