GENERAL INFO

Title: 000117586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1107.41999705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0280 -3.1004 1.1597 8.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7092 -123.2706 -137.5510 -14.4809 19.6191 -3.8967

JOB |

Energies

Energy Value Units
SCF Done: -1107.41997820 Eh
Zero-point correction 0.376031 Eh
Thermal correction to Energy 0.402118 Eh
Thermal correction to Enthalpy 0.403062 Eh
Thermal correction to Gibbs Free Energy 0.317674 Eh
Sum of electronic and zero-point Energies -1107.043947 Eh
Sum of electronic and thermal Energies -1107.017860 Eh
Sum of electronic and thermal Enthalpies -1107.016916 Eh
Sum of electronic and thermal Free Energies -1107.102305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7387 6.4112 -1.1753 8.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8289 -129.3950 -137.6691 -16.4012 3.2530 19.4489

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