GENERAL INFO

Title: 000058490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 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: -742.881278771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0499 -2.5577 -0.8738 4.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5249 -86.9048 -101.2171 -4.9688 4.7923 3.4079

JOB |

Energies

Energy Value Units
SCF Done: -742.881261866 Eh
Zero-point correction 0.258830 Eh
Thermal correction to Energy 0.274831 Eh
Thermal correction to Enthalpy 0.275775 Eh
Thermal correction to Gibbs Free Energy 0.214801 Eh
Sum of electronic and zero-point Energies -742.622432 Eh
Sum of electronic and thermal Energies -742.606431 Eh
Sum of electronic and thermal Enthalpies -742.605487 Eh
Sum of electronic and thermal Free Energies -742.666461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9056 -2.7962 -0.5858 4.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1985 -86.7698 -101.8047 -3.2043 2.9916 3.5892

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