GENERAL INFO

Title: 000235968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.889285515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0794 0.5502 -0.9034 1.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2725 -77.7660 -81.2067 -2.5729 6.1399 0.5968

JOB |

Energies

Energy Value Units
SCF Done: -596.889269659 Eh
Zero-point correction 0.279791 Eh
Thermal correction to Energy 0.294859 Eh
Thermal correction to Enthalpy 0.295804 Eh
Thermal correction to Gibbs Free Energy 0.233904 Eh
Sum of electronic and zero-point Energies -596.609478 Eh
Sum of electronic and thermal Energies -596.594410 Eh
Sum of electronic and thermal Enthalpies -596.593466 Eh
Sum of electronic and thermal Free Energies -596.655366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0902 -0.5760 -0.8861 1.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1686 -77.9312 -81.1561 -2.8156 -6.0416 -0.8248

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