GENERAL INFO

Title: 000228212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142540
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: -557.638132587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5069 0.0602 1.1729 1.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1378 -71.5078 -77.5186 0.9222 -1.2569 -4.8936

JOB |

Energies

Energy Value Units
SCF Done: -557.638099901 Eh
Zero-point correction 0.252302 Eh
Thermal correction to Energy 0.265161 Eh
Thermal correction to Enthalpy 0.266105 Eh
Thermal correction to Gibbs Free Energy 0.213006 Eh
Sum of electronic and zero-point Energies -557.385798 Eh
Sum of electronic and thermal Energies -557.372939 Eh
Sum of electronic and thermal Enthalpies -557.371995 Eh
Sum of electronic and thermal Free Energies -557.425094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4753 0.3162 -1.1450 1.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3002 -69.1532 -79.9771 -1.1931 0.9932 -2.1770

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