GENERAL INFO

Title: 000117240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89666
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: -841.749971766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0960 2.6292 2.9139 4.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8213 -115.4733 -107.3849 1.8809 -11.5076 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -841.749939887 Eh
Zero-point correction 0.331400 Eh
Thermal correction to Energy 0.351923 Eh
Thermal correction to Enthalpy 0.352867 Eh
Thermal correction to Gibbs Free Energy 0.281323 Eh
Sum of electronic and zero-point Energies -841.418540 Eh
Sum of electronic and thermal Energies -841.398017 Eh
Sum of electronic and thermal Enthalpies -841.397073 Eh
Sum of electronic and thermal Free Energies -841.468617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7499 -3.1148 -2.5184 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7718 -114.4249 -108.2225 4.5765 10.7053 2.5459

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