GENERAL INFO

Title: 000045450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 1
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: -496.079902444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4806 1.9735 2.3286 4.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7058 -64.7056 -68.0680 2.3040 2.9796 -2.9320

JOB |

Energies

Energy Value Units
SCF Done: -496.079890750 Eh
Zero-point correction 0.191425 Eh
Thermal correction to Energy 0.202258 Eh
Thermal correction to Enthalpy 0.203202 Eh
Thermal correction to Gibbs Free Energy 0.154258 Eh
Sum of electronic and zero-point Energies -495.888466 Eh
Sum of electronic and thermal Energies -495.877633 Eh
Sum of electronic and thermal Enthalpies -495.876689 Eh
Sum of electronic and thermal Free Energies -495.925633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4199 -2.1226 2.2871 4.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2321 -64.3933 -67.9698 2.7779 -2.5454 2.7782

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