GENERAL INFO

Title: 000299853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187736
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: -534.166819326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7894 2.8297 -0.2430 4.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5916 -69.3081 -73.0886 4.2962 -1.2798 -1.3669

JOB |

Energies

Energy Value Units
SCF Done: -534.166815618 Eh
Zero-point correction 0.198527 Eh
Thermal correction to Energy 0.209412 Eh
Thermal correction to Enthalpy 0.210356 Eh
Thermal correction to Gibbs Free Energy 0.162231 Eh
Sum of electronic and zero-point Energies -533.968289 Eh
Sum of electronic and thermal Energies -533.957404 Eh
Sum of electronic and thermal Enthalpies -533.956460 Eh
Sum of electronic and thermal Free Energies -534.004584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8237 -2.7906 -0.1308 4.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7369 -69.4120 -73.1779 3.6703 0.9553 1.2037

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