GENERAL INFO

Title: 000286598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.649372626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9456 1.5731 2.9855 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1618 -82.3493 -71.7140 1.1556 8.6388 3.2953

JOB |

Energies

Energy Value Units
SCF Done: -557.649146059 Eh
Zero-point correction 0.252112 Eh
Thermal correction to Energy 0.265406 Eh
Thermal correction to Enthalpy 0.266351 Eh
Thermal correction to Gibbs Free Energy 0.211887 Eh
Sum of electronic and zero-point Energies -557.397034 Eh
Sum of electronic and thermal Energies -557.383740 Eh
Sum of electronic and thermal Enthalpies -557.382795 Eh
Sum of electronic and thermal Free Energies -557.437259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9108 -1.9859 -2.7527 3.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8975 -80.8774 -73.2088 -2.4868 -8.3379 4.9109

Report data Creative Commons License
This HTML file Creative Commons License