GENERAL INFO

Title: 000078307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 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: -557.611994409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 2.8915 1.8937 3.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8288 -72.9682 -76.6495 -1.8639 -9.2125 -1.6731

JOB |

Energies

Energy Value Units
SCF Done: -557.611995845 Eh
Zero-point correction 0.248156 Eh
Thermal correction to Energy 0.263101 Eh
Thermal correction to Enthalpy 0.264045 Eh
Thermal correction to Gibbs Free Energy 0.202910 Eh
Sum of electronic and zero-point Energies -557.363840 Eh
Sum of electronic and thermal Energies -557.348895 Eh
Sum of electronic and thermal Enthalpies -557.347951 Eh
Sum of electronic and thermal Free Energies -557.409086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2839 3.2482 -1.1758 3.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1537 -76.7226 -72.7449 -8.9156 -4.0344 -0.9782

Report data Creative Commons License
This HTML file Creative Commons License