GENERAL INFO

Title: 000133240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -858.202532163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 2.8008 0.1393 2.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4865 -100.5944 -97.0275 1.8561 0.0948 -3.2509

JOB |

Energies

Energy Value Units
SCF Done: -858.202499120 Eh
Zero-point correction 0.265536 Eh
Thermal correction to Energy 0.284207 Eh
Thermal correction to Enthalpy 0.285151 Eh
Thermal correction to Gibbs Free Energy 0.217502 Eh
Sum of electronic and zero-point Energies -857.936963 Eh
Sum of electronic and thermal Energies -857.918292 Eh
Sum of electronic and thermal Enthalpies -857.917348 Eh
Sum of electronic and thermal Free Energies -857.984997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1867 -2.8386 -0.1269 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9715 -100.0935 -97.0179 -2.8401 -0.3473 -3.2036

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