GENERAL INFO

Title: 000117592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89433
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: -841.747484722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4072 -0.7780 0.0972 3.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4549 -92.7236 -107.5762 10.8528 8.8727 -5.1952

JOB |

Energies

Energy Value Units
SCF Done: -841.747528563 Eh
Zero-point correction 0.330352 Eh
Thermal correction to Energy 0.351513 Eh
Thermal correction to Enthalpy 0.352457 Eh
Thermal correction to Gibbs Free Energy 0.278859 Eh
Sum of electronic and zero-point Energies -841.417177 Eh
Sum of electronic and thermal Energies -841.396015 Eh
Sum of electronic and thermal Enthalpies -841.395071 Eh
Sum of electronic and thermal Free Energies -841.468669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4350 -3.1878 -0.0413 3.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1533 -104.3438 -108.7751 -0.3708 2.6568 -10.1156

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