GENERAL INFO

Title: 000117193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89708
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: -841.756454708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7583 -3.4601 -3.7904 5.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6021 -107.1849 -107.7282 -6.8879 -4.7297 -3.4638

JOB |

Energies

Energy Value Units
SCF Done: -841.756417368 Eh
Zero-point correction 0.329611 Eh
Thermal correction to Energy 0.349974 Eh
Thermal correction to Enthalpy 0.350918 Eh
Thermal correction to Gibbs Free Energy 0.277729 Eh
Sum of electronic and zero-point Energies -841.426807 Eh
Sum of electronic and thermal Energies -841.406443 Eh
Sum of electronic and thermal Enthalpies -841.405499 Eh
Sum of electronic and thermal Free Energies -841.478689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7610 0.5202 -5.1052 5.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6706 -104.0714 -111.2294 -2.7954 8.1118 0.8466

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