GENERAL INFO

Title: 000232321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139260
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: -558.837507163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2000 -0.0230 -1.1894 1.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7109 -77.1403 -75.5262 -0.8023 2.8865 3.6906

JOB |

Energies

Energy Value Units
SCF Done: -558.837499272 Eh
Zero-point correction 0.270886 Eh
Thermal correction to Energy 0.286509 Eh
Thermal correction to Enthalpy 0.287453 Eh
Thermal correction to Gibbs Free Energy 0.226627 Eh
Sum of electronic and zero-point Energies -558.566613 Eh
Sum of electronic and thermal Energies -558.550991 Eh
Sum of electronic and thermal Enthalpies -558.550047 Eh
Sum of electronic and thermal Free Energies -558.610872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1886 0.1825 -1.1775 1.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6648 -76.1300 -76.6523 -0.3326 -2.9841 -3.7833

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