GENERAL INFO

Title: 000067747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -724.984105922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0759 1.1323 -0.8092 1.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3366 -99.0981 -86.2255 -0.4550 -2.7586 -1.3977

JOB |

Energies

Energy Value Units
SCF Done: -724.984167288 Eh
Zero-point correction 0.254972 Eh
Thermal correction to Energy 0.271061 Eh
Thermal correction to Enthalpy 0.272005 Eh
Thermal correction to Gibbs Free Energy 0.211481 Eh
Sum of electronic and zero-point Energies -724.729195 Eh
Sum of electronic and thermal Energies -724.713106 Eh
Sum of electronic and thermal Enthalpies -724.712162 Eh
Sum of electronic and thermal Free Energies -724.772687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0386 -1.1562 -0.7782 1.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6367 -99.1088 -87.0593 -0.3042 3.6268 1.6696

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