GENERAL INFO

Title: 000080817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 3
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: -765.390371273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0669 3.6179 1.2895 4.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4439 -97.6782 -94.2701 -2.4950 1.8810 4.9248

JOB |

Energies

Energy Value Units
SCF Done: -765.390356675 Eh
Zero-point correction 0.305427 Eh
Thermal correction to Energy 0.323489 Eh
Thermal correction to Enthalpy 0.324434 Eh
Thermal correction to Gibbs Free Energy 0.257896 Eh
Sum of electronic and zero-point Energies -765.084929 Eh
Sum of electronic and thermal Energies -765.066867 Eh
Sum of electronic and thermal Enthalpies -765.065923 Eh
Sum of electronic and thermal Free Energies -765.132461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0795 3.7133 -0.9537 4.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0843 -96.9335 -95.1434 2.5937 1.9759 -5.1834

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