GENERAL INFO

Title: 000261821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168901
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: -610.525261900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3871 3.9992 1.6349 4.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9777 -76.3785 -80.8567 -3.0024 22.0478 3.3680

JOB |

Energies

Energy Value Units
SCF Done: -610.525283055 Eh
Zero-point correction 0.221470 Eh
Thermal correction to Energy 0.236005 Eh
Thermal correction to Enthalpy 0.236949 Eh
Thermal correction to Gibbs Free Energy 0.177749 Eh
Sum of electronic and zero-point Energies -610.303813 Eh
Sum of electronic and thermal Energies -610.289279 Eh
Sum of electronic and thermal Enthalpies -610.288334 Eh
Sum of electronic and thermal Free Energies -610.347534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0291 3.6580 -2.3309 4.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7160 -74.7796 -80.7535 7.8979 20.7632 -3.2363

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