GENERAL INFO

Title: 000255942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO4
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: -707.942312795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4643 0.4254 -1.4916 1.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9892 -86.1815 -86.5941 1.7902 -0.2853 -3.9538

JOB |

Energies

Energy Value Units
SCF Done: -707.942337678 Eh
Zero-point correction 0.257231 Eh
Thermal correction to Energy 0.274012 Eh
Thermal correction to Enthalpy 0.274956 Eh
Thermal correction to Gibbs Free Energy 0.211466 Eh
Sum of electronic and zero-point Energies -707.685107 Eh
Sum of electronic and thermal Energies -707.668326 Eh
Sum of electronic and thermal Enthalpies -707.667381 Eh
Sum of electronic and thermal Free Energies -707.730871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6540 -0.4694 -1.4044 1.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7639 -85.0969 -87.8368 -1.2038 1.6285 3.2662

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