GENERAL INFO

Title: 000140804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.561460145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9605 0.0764 -0.3578 1.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0775 -68.6896 -70.5749 -0.9301 -0.0889 -2.0233

JOB |

Energies

Energy Value Units
SCF Done: -446.561489049 Eh
Zero-point correction 0.271282 Eh
Thermal correction to Energy 0.283734 Eh
Thermal correction to Enthalpy 0.284679 Eh
Thermal correction to Gibbs Free Energy 0.232918 Eh
Sum of electronic and zero-point Energies -446.290207 Eh
Sum of electronic and thermal Energies -446.277755 Eh
Sum of electronic and thermal Enthalpies -446.276810 Eh
Sum of electronic and thermal Free Energies -446.328571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9448 0.1877 -0.3589 1.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0185 -67.9410 -71.3200 -0.9708 -0.4431 -1.3496

Report data Creative Commons License
This HTML file Creative Commons License