GENERAL INFO

Title: 000249348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O
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: -534.169988157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6416 -0.0196 -2.3427 2.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6488 -64.3610 -77.2087 -0.0349 -1.4492 -0.0471

JOB |

Energies

Energy Value Units
SCF Done: -534.169947828 Eh
Zero-point correction 0.196896 Eh
Thermal correction to Energy 0.208175 Eh
Thermal correction to Enthalpy 0.209119 Eh
Thermal correction to Gibbs Free Energy 0.157917 Eh
Sum of electronic and zero-point Energies -533.973052 Eh
Sum of electronic and thermal Energies -533.961773 Eh
Sum of electronic and thermal Enthalpies -533.960829 Eh
Sum of electronic and thermal Free Energies -534.012030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5357 0.0559 -2.3687 2.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3288 -64.3657 -77.7575 -0.0448 0.6992 0.2573

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