GENERAL INFO

Title: 000257790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161580
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: -557.622498282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9083 -1.2246 -0.9111 1.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7613 -71.1257 -75.2312 -3.8655 -5.2404 -1.8706

JOB |

Energies

Energy Value Units
SCF Done: -557.622483375 Eh
Zero-point correction 0.253620 Eh
Thermal correction to Energy 0.266005 Eh
Thermal correction to Enthalpy 0.266949 Eh
Thermal correction to Gibbs Free Energy 0.215149 Eh
Sum of electronic and zero-point Energies -557.368864 Eh
Sum of electronic and thermal Energies -557.356479 Eh
Sum of electronic and thermal Enthalpies -557.355535 Eh
Sum of electronic and thermal Free Energies -557.407334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9201 1.4122 0.5616 1.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0081 -72.0793 -73.9749 5.1083 4.1346 -2.5450

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