GENERAL INFO

Title: 000103351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 2
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: -652.109025745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5723 -0.7371 -0.4793 1.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1952 -82.3883 -90.6216 5.1228 -6.3725 1.9363

JOB |

Energies

Energy Value Units
SCF Done: -652.108946292 Eh
Zero-point correction 0.290934 Eh
Thermal correction to Energy 0.308031 Eh
Thermal correction to Enthalpy 0.308975 Eh
Thermal correction to Gibbs Free Energy 0.245115 Eh
Sum of electronic and zero-point Energies -651.818012 Eh
Sum of electronic and thermal Energies -651.800915 Eh
Sum of electronic and thermal Enthalpies -651.799971 Eh
Sum of electronic and thermal Free Energies -651.863831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6004 -0.7928 0.2338 1.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8428 -81.9852 -88.3779 -5.5098 -8.7052 -0.8286

Report data Creative Commons License
This HTML file Creative Commons License