GENERAL INFO

Title: 000240185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO2
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: -558.836034312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4337 0.6012 -1.1925 1.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6649 -71.4211 -77.1711 1.1333 4.6113 5.6479

JOB |

Energies

Energy Value Units
SCF Done: -558.836031486 Eh
Zero-point correction 0.270810 Eh
Thermal correction to Energy 0.286385 Eh
Thermal correction to Enthalpy 0.287329 Eh
Thermal correction to Gibbs Free Energy 0.227698 Eh
Sum of electronic and zero-point Energies -558.565222 Eh
Sum of electronic and thermal Energies -558.549646 Eh
Sum of electronic and thermal Enthalpies -558.548702 Eh
Sum of electronic and thermal Free Energies -558.608333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4367 -0.6893 -1.1404 1.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9190 -72.2118 -76.3203 0.6278 -4.6483 -6.0515

Report data Creative Commons License
This HTML file Creative Commons License