GENERAL INFO

Title: 000157119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -801.258771464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 -1.5623 3.2861 3.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4131 -88.2333 -98.8225 -8.2052 6.7076 -0.3186

JOB |

Energies

Energy Value Units
SCF Done: -801.258714562 Eh
Zero-point correction 0.279421 Eh
Thermal correction to Energy 0.297328 Eh
Thermal correction to Enthalpy 0.298272 Eh
Thermal correction to Gibbs Free Energy 0.232118 Eh
Sum of electronic and zero-point Energies -800.979294 Eh
Sum of electronic and thermal Energies -800.961387 Eh
Sum of electronic and thermal Enthalpies -800.960442 Eh
Sum of electronic and thermal Free Energies -801.026597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9835 -1.9541 -3.0877 3.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6129 -89.3151 -98.5198 8.8441 5.9191 -0.9916

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