GENERAL INFO

Title: 000259321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O3
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: -688.092927666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0007 -3.7889 2.8098 4.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2170 -80.5727 -85.2364 -1.8926 3.1526 0.5665

JOB |

Energies

Energy Value Units
SCF Done: -688.092921925 Eh
Zero-point correction 0.269814 Eh
Thermal correction to Energy 0.285939 Eh
Thermal correction to Enthalpy 0.286883 Eh
Thermal correction to Gibbs Free Energy 0.224890 Eh
Sum of electronic and zero-point Energies -687.823108 Eh
Sum of electronic and thermal Energies -687.806983 Eh
Sum of electronic and thermal Enthalpies -687.806039 Eh
Sum of electronic and thermal Free Energies -687.868032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7820 4.4936 1.5655 4.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0538 -80.9977 -84.8012 -3.3730 -2.2417 -2.3196

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