GENERAL INFO

Title: 000165422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -725.125817616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9311 3.2005 1.2940 3.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9228 -81.7613 -93.2593 3.7963 4.1926 7.4348

JOB |

Energies

Energy Value Units
SCF Done: -725.125714838 Eh
Zero-point correction 0.272055 Eh
Thermal correction to Energy 0.287231 Eh
Thermal correction to Enthalpy 0.288175 Eh
Thermal correction to Gibbs Free Energy 0.230973 Eh
Sum of electronic and zero-point Energies -724.853659 Eh
Sum of electronic and thermal Energies -724.838484 Eh
Sum of electronic and thermal Enthalpies -724.837540 Eh
Sum of electronic and thermal Free Energies -724.894742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6557 -3.3432 -1.3150 3.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6196 -82.4361 -94.2037 -3.9948 -3.7026 6.3911

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