GENERAL INFO

Title: 000220091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128400
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: -557.584302659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4340 3.1936 -1.0935 3.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2037 -81.6769 -78.5640 3.9229 8.1697 2.4788

JOB |

Energies

Energy Value Units
SCF Done: -557.584265597 Eh
Zero-point correction 0.246497 Eh
Thermal correction to Energy 0.261589 Eh
Thermal correction to Enthalpy 0.262533 Eh
Thermal correction to Gibbs Free Energy 0.205075 Eh
Sum of electronic and zero-point Energies -557.337769 Eh
Sum of electronic and thermal Energies -557.322676 Eh
Sum of electronic and thermal Enthalpies -557.321732 Eh
Sum of electronic and thermal Free Energies -557.379191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2152 -3.1511 -1.4304 3.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0754 -82.2159 -79.7857 4.9230 -7.4333 -1.8815

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