GENERAL INFO

Title: 000018230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 4
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: -707.886710604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4636 7.2876 1.3895 12.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9681 -103.1737 -81.6653 26.2779 -3.6878 1.6119

JOB |

Energies

Energy Value Units
SCF Done: -707.886706318 Eh
Zero-point correction 0.258447 Eh
Thermal correction to Energy 0.274404 Eh
Thermal correction to Enthalpy 0.275349 Eh
Thermal correction to Gibbs Free Energy 0.214818 Eh
Sum of electronic and zero-point Energies -707.628259 Eh
Sum of electronic and thermal Energies -707.612302 Eh
Sum of electronic and thermal Enthalpies -707.611358 Eh
Sum of electronic and thermal Free Energies -707.671888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5814 8.1068 -2.2914 12.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2006 -80.3473 -81.0718 24.5291 -1.1921 -3.4138

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