GENERAL INFO

Title: 000211222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126448
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: -649.802389804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5111 -0.0004 -5.0613 5.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8606 -83.2824 -93.6636 0.0034 -11.0518 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -649.802406206 Eh
Zero-point correction 0.251951 Eh
Thermal correction to Energy 0.265736 Eh
Thermal correction to Enthalpy 0.266680 Eh
Thermal correction to Gibbs Free Energy 0.212553 Eh
Sum of electronic and zero-point Energies -649.550455 Eh
Sum of electronic and thermal Energies -649.536670 Eh
Sum of electronic and thermal Enthalpies -649.535726 Eh
Sum of electronic and thermal Free Energies -649.589853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6217 0.0006 -5.0268 5.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1398 -83.2821 -94.6367 -0.0015 10.7145 0.0006

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