GENERAL INFO

Title: 000124164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 6
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: -937.831244514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9499 -1.2932 -0.7913 3.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6354 -89.7835 -118.3044 1.4775 3.5026 -1.9788

JOB |

Energies

Energy Value Units
SCF Done: -937.831165646 Eh
Zero-point correction 0.342391 Eh
Thermal correction to Energy 0.364312 Eh
Thermal correction to Enthalpy 0.365256 Eh
Thermal correction to Gibbs Free Energy 0.290607 Eh
Sum of electronic and zero-point Energies -937.488774 Eh
Sum of electronic and thermal Energies -937.466854 Eh
Sum of electronic and thermal Enthalpies -937.465909 Eh
Sum of electronic and thermal Free Energies -937.540559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1592 0.9176 -0.4203 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6346 -92.2370 -115.5985 -0.8131 -4.4822 7.7997

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