GENERAL INFO

Title: 000274319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169968
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: -649.765511269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4872 6.0216 -0.1302 9.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4065 -85.3173 -84.0934 14.6113 1.9967 -0.5036

JOB |

Energies

Energy Value Units
SCF Done: -649.765498184 Eh
Zero-point correction 0.253290 Eh
Thermal correction to Energy 0.266856 Eh
Thermal correction to Enthalpy 0.267800 Eh
Thermal correction to Gibbs Free Energy 0.213303 Eh
Sum of electronic and zero-point Energies -649.512208 Eh
Sum of electronic and thermal Energies -649.498642 Eh
Sum of electronic and thermal Enthalpies -649.497698 Eh
Sum of electronic and thermal Free Energies -649.552195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1017 5.1316 0.6034 9.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3919 -82.4747 -84.0445 -13.7315 0.2834 0.6529

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