GENERAL INFO

Title: 000219458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2
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: -501.844089172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3714 -0.8030 0.0220 0.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6556 -76.2884 -73.6413 1.6005 2.6873 -0.3484

JOB |

Energies

Energy Value Units
SCF Done: -501.844069429 Eh
Zero-point correction 0.290461 Eh
Thermal correction to Energy 0.302562 Eh
Thermal correction to Enthalpy 0.303506 Eh
Thermal correction to Gibbs Free Energy 0.252427 Eh
Sum of electronic and zero-point Energies -501.553608 Eh
Sum of electronic and thermal Energies -501.541508 Eh
Sum of electronic and thermal Enthalpies -501.540564 Eh
Sum of electronic and thermal Free Energies -501.591642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3883 -0.7950 0.0290 0.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6941 -76.2455 -73.6724 1.7176 2.6670 -0.2748

Report data Creative Commons License
This HTML file Creative Commons License