GENERAL INFO

Title: 000097364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63621
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: -648.840102066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6979 -4.4395 -1.5429 5.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2770 -81.2164 -73.9118 2.0130 2.2622 -2.2586

JOB |

Energies

Energy Value Units
SCF Done: -648.840092977 Eh
Zero-point correction 0.242231 Eh
Thermal correction to Energy 0.256890 Eh
Thermal correction to Enthalpy 0.257834 Eh
Thermal correction to Gibbs Free Energy 0.198835 Eh
Sum of electronic and zero-point Energies -648.597862 Eh
Sum of electronic and thermal Energies -648.583203 Eh
Sum of electronic and thermal Enthalpies -648.582259 Eh
Sum of electronic and thermal Free Energies -648.641258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7550 3.0641 3.5191 5.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7173 -75.7345 -79.1962 3.4771 1.0688 -3.6852

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