GENERAL INFO

Title: 000226634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O
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: -742.875705417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1821 -4.6792 0.0460 5.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4036 -92.5623 -104.4691 -15.2130 0.1705 -0.0854

JOB |

Energies

Energy Value Units
SCF Done: -742.875717466 Eh
Zero-point correction 0.257863 Eh
Thermal correction to Energy 0.273861 Eh
Thermal correction to Enthalpy 0.274805 Eh
Thermal correction to Gibbs Free Energy 0.212412 Eh
Sum of electronic and zero-point Energies -742.617854 Eh
Sum of electronic and thermal Energies -742.601857 Eh
Sum of electronic and thermal Enthalpies -742.600913 Eh
Sum of electronic and thermal Free Energies -742.663305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2543 -4.6451 -0.0192 5.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1310 -93.3019 -104.4700 13.6734 0.0624 0.0047

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