GENERAL INFO

Title: 000233812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O2
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: -649.830615683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5730 2.2953 1.2370 3.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3286 -86.9430 -91.5639 -3.5425 3.7478 9.9372

JOB |

Energies

Energy Value Units
SCF Done: -649.830565347 Eh
Zero-point correction 0.252781 Eh
Thermal correction to Energy 0.266930 Eh
Thermal correction to Enthalpy 0.267874 Eh
Thermal correction to Gibbs Free Energy 0.210508 Eh
Sum of electronic and zero-point Energies -649.577784 Eh
Sum of electronic and thermal Energies -649.563635 Eh
Sum of electronic and thermal Enthalpies -649.562691 Eh
Sum of electronic and thermal Free Energies -649.620058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2324 2.6620 -1.1616 3.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7531 -85.5346 -93.2046 4.2323 3.3958 -9.1960

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