GENERAL INFO

Title: 000266538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3
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: -593.536941798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5086 -0.3058 -0.0298 1.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2375 -69.1556 -72.6488 0.4137 -4.4076 -5.5604

JOB |

Energies

Energy Value Units
SCF Done: -593.536740155 Eh
Zero-point correction 0.228358 Eh
Thermal correction to Energy 0.241303 Eh
Thermal correction to Enthalpy 0.242247 Eh
Thermal correction to Gibbs Free Energy 0.188904 Eh
Sum of electronic and zero-point Energies -593.308382 Eh
Sum of electronic and thermal Energies -593.295437 Eh
Sum of electronic and thermal Enthalpies -593.294493 Eh
Sum of electronic and thermal Free Energies -593.347836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4886 0.3920 0.0156 1.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5971 -69.9988 -71.6826 -0.0125 4.1229 5.9977

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