GENERAL INFO

Title: 000117515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 4
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: -841.756587999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1993 -1.8231 4.9197 5.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8980 -109.3212 -110.2241 -2.5937 0.9171 7.2353

JOB |

Energies

Energy Value Units
SCF Done: -841.756577753 Eh
Zero-point correction 0.330717 Eh
Thermal correction to Energy 0.351772 Eh
Thermal correction to Enthalpy 0.352716 Eh
Thermal correction to Gibbs Free Energy 0.276941 Eh
Sum of electronic and zero-point Energies -841.425861 Eh
Sum of electronic and thermal Energies -841.404806 Eh
Sum of electronic and thermal Enthalpies -841.403861 Eh
Sum of electronic and thermal Free Energies -841.479637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 1.8000 4.9309 5.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7316 -109.6529 -110.5660 -1.4817 -0.6018 -7.6600

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