GENERAL INFO

Title: 000079070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -648.833925310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 1.9254 -3.1289 3.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2593 -78.2855 -79.5074 2.5743 9.6771 -0.0678

JOB |

Energies

Energy Value Units
SCF Done: -648.833910906 Eh
Zero-point correction 0.242033 Eh
Thermal correction to Energy 0.257750 Eh
Thermal correction to Enthalpy 0.258694 Eh
Thermal correction to Gibbs Free Energy 0.196696 Eh
Sum of electronic and zero-point Energies -648.591878 Eh
Sum of electronic and thermal Energies -648.576161 Eh
Sum of electronic and thermal Enthalpies -648.575216 Eh
Sum of electronic and thermal Free Energies -648.637215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7719 -2.1054 -2.9534 3.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7963 -77.9133 -80.9568 0.9115 -10.0971 -0.9958

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