GENERAL INFO

Title: 000233807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.579470620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3292 -0.7005 -1.2535 3.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4625 -79.4375 -84.0497 3.4911 -7.5925 7.4541

JOB |

Energies

Energy Value Units
SCF Done: -610.579547719 Eh
Zero-point correction 0.225081 Eh
Thermal correction to Energy 0.237728 Eh
Thermal correction to Enthalpy 0.238672 Eh
Thermal correction to Gibbs Free Energy 0.185709 Eh
Sum of electronic and zero-point Energies -610.354467 Eh
Sum of electronic and thermal Energies -610.341819 Eh
Sum of electronic and thermal Enthalpies -610.340875 Eh
Sum of electronic and thermal Free Energies -610.393839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2478 1.1170 -1.1613 3.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6853 -75.8917 -87.0081 1.6895 8.0320 -5.3290

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