GENERAL INFO

Title: 000055369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1069.35539550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8425 -3.5162 -2.9513 8.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3745 -119.6419 -134.9855 7.8374 -12.2604 -1.2735

JOB |

Energies

Energy Value Units
SCF Done: -1069.35546854 Eh
Zero-point correction 0.373384 Eh
Thermal correction to Energy 0.397408 Eh
Thermal correction to Enthalpy 0.398352 Eh
Thermal correction to Gibbs Free Energy 0.318035 Eh
Sum of electronic and zero-point Energies -1068.982084 Eh
Sum of electronic and thermal Energies -1068.958061 Eh
Sum of electronic and thermal Enthalpies -1068.957117 Eh
Sum of electronic and thermal Free Energies -1069.037434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4909 4.1845 -2.8714 8.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1257 -120.7029 -135.2595 7.7874 12.3207 -0.0091

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