GENERAL INFO

Title: 000044941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: -1068.15185442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 -8.2729 1.0019 8.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3347 -134.3989 -129.5120 -1.8690 -13.2767 0.5961

JOB |

Energies

Energy Value Units
SCF Done: -1068.15183243 Eh
Zero-point correction 0.347891 Eh
Thermal correction to Energy 0.372928 Eh
Thermal correction to Enthalpy 0.373873 Eh
Thermal correction to Gibbs Free Energy 0.289343 Eh
Sum of electronic and zero-point Energies -1067.803942 Eh
Sum of electronic and thermal Energies -1067.778904 Eh
Sum of electronic and thermal Enthalpies -1067.777960 Eh
Sum of electronic and thermal Free Energies -1067.862489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0886 -0.2891 -8.3282 8.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2288 -129.5524 -136.3605 13.2271 -0.2735 -0.2375

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