GENERAL INFO

Title: 000220707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O
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: -496.128478645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6432 0.1158 0.0015 0.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8790 -51.9893 -72.2564 -3.6476 0.0078 -0.3075

JOB |

Energies

Energy Value Units
SCF Done: -496.128479311 Eh
Zero-point correction 0.189859 Eh
Thermal correction to Energy 0.201956 Eh
Thermal correction to Enthalpy 0.202900 Eh
Thermal correction to Gibbs Free Energy 0.153124 Eh
Sum of electronic and zero-point Energies -495.938620 Eh
Sum of electronic and thermal Energies -495.926523 Eh
Sum of electronic and thermal Enthalpies -495.925579 Eh
Sum of electronic and thermal Free Energies -495.975355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 0.1264 0.0014 0.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9911 -51.8514 -72.2614 -3.6926 0.0147 0.0212

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