GENERAL INFO

Title: 000229641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO5
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: -821.171520689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2800 0.2434 1.0371 1.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0188 -86.2329 -101.0519 -9.5226 -5.3286 -6.9835

JOB |

Energies

Energy Value Units
SCF Done: -821.171574596 Eh
Zero-point correction 0.266079 Eh
Thermal correction to Energy 0.285023 Eh
Thermal correction to Enthalpy 0.285967 Eh
Thermal correction to Gibbs Free Energy 0.217702 Eh
Sum of electronic and zero-point Energies -820.905496 Eh
Sum of electronic and thermal Energies -820.886552 Eh
Sum of electronic and thermal Enthalpies -820.885608 Eh
Sum of electronic and thermal Free Energies -820.953872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2517 0.5506 0.9509 1.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4404 -90.6602 -99.9329 -8.8258 -4.3373 -7.7486

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