GENERAL INFO

Title: 000251015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.369788928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9478 -0.5803 -1.3053 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6542 -81.8946 -77.4350 -2.0641 -2.0524 -1.7782

JOB |

Energies

Energy Value Units
SCF Done: -573.369790367 Eh
Zero-point correction 0.221645 Eh
Thermal correction to Energy 0.235059 Eh
Thermal correction to Enthalpy 0.236003 Eh
Thermal correction to Gibbs Free Energy 0.181611 Eh
Sum of electronic and zero-point Energies -573.148146 Eh
Sum of electronic and thermal Energies -573.134731 Eh
Sum of electronic and thermal Enthalpies -573.133787 Eh
Sum of electronic and thermal Free Energies -573.188179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9532 1.0527 0.9549 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4186 -81.9690 -76.9204 3.3250 1.5772 -0.5633

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