GENERAL INFO

Title: 000243493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147662
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: -649.671141742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0241 -4.0030 -0.0892 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8738 -92.8974 -82.8725 -10.9144 -1.1797 -0.0313

JOB |

Energies

Energy Value Units
SCF Done: -649.671124803 Eh
Zero-point correction 0.248039 Eh
Thermal correction to Energy 0.262169 Eh
Thermal correction to Enthalpy 0.263114 Eh
Thermal correction to Gibbs Free Energy 0.209165 Eh
Sum of electronic and zero-point Energies -649.423086 Eh
Sum of electronic and thermal Energies -649.408955 Eh
Sum of electronic and thermal Enthalpies -649.408011 Eh
Sum of electronic and thermal Free Energies -649.461960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7997 -4.1027 -0.2414 4.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7809 -94.7197 -82.8806 10.2727 -0.6231 -0.7566

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