GENERAL INFO

Title: 000127169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -688.038081779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7360 1.0146 2.4359 11.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6114 -66.7412 -81.3499 -18.3464 2.4056 3.1661

JOB |

Energies

Energy Value Units
SCF Done: -688.038037864 Eh
Zero-point correction 0.271948 Eh
Thermal correction to Energy 0.287827 Eh
Thermal correction to Enthalpy 0.288771 Eh
Thermal correction to Gibbs Free Energy 0.229175 Eh
Sum of electronic and zero-point Energies -687.766089 Eh
Sum of electronic and thermal Energies -687.750211 Eh
Sum of electronic and thermal Enthalpies -687.749267 Eh
Sum of electronic and thermal Free Energies -687.808863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9707 5.8143 -2.8226 11.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0509 -76.3300 -82.3046 -27.9033 -0.5392 -1.4641

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