GENERAL INFO

Title: 000125428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -556.440711406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 0.4226 -1.1522 1.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3866 -72.0789 -74.4378 6.5162 -9.3975 4.4764

JOB |

Energies

Energy Value Units
SCF Done: -556.440759703 Eh
Zero-point correction 0.231354 Eh
Thermal correction to Energy 0.241965 Eh
Thermal correction to Enthalpy 0.242910 Eh
Thermal correction to Gibbs Free Energy 0.194297 Eh
Sum of electronic and zero-point Energies -556.209405 Eh
Sum of electronic and thermal Energies -556.198794 Eh
Sum of electronic and thermal Enthalpies -556.197850 Eh
Sum of electronic and thermal Free Energies -556.246463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0545 0.5005 1.1204 1.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0317 -73.4555 -73.3600 -7.1567 -8.6939 -4.8863

Report data Creative Commons License
This HTML file Creative Commons License