GENERAL INFO

Title: 000122158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 9
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: -1256.61865367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1574 -1.7468 -1.5906 3.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7868 -147.9349 -135.1526 -10.6627 -20.4437 17.3117

JOB |

Energies

Energy Value Units
SCF Done: -1256.61866527 Eh
Zero-point correction 0.379759 Eh
Thermal correction to Energy 0.405520 Eh
Thermal correction to Enthalpy 0.406464 Eh
Thermal correction to Gibbs Free Energy 0.324297 Eh
Sum of electronic and zero-point Energies -1256.238906 Eh
Sum of electronic and thermal Energies -1256.213146 Eh
Sum of electronic and thermal Enthalpies -1256.212202 Eh
Sum of electronic and thermal Free Energies -1256.294368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3460 -1.5459 1.5308 3.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6955 -151.4681 -136.3218 9.0610 -19.5935 -14.3619

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