GENERAL INFO

Title: 000252500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O2
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: -970.258578403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9880 0.5750 -0.2477 2.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6719 -123.7854 -135.2047 3.0746 -0.0251 0.9888

JOB |

Energies

Energy Value Units
SCF Done: -970.258558874 Eh
Zero-point correction 0.286381 Eh
Thermal correction to Energy 0.305198 Eh
Thermal correction to Enthalpy 0.306142 Eh
Thermal correction to Gibbs Free Energy 0.235685 Eh
Sum of electronic and zero-point Energies -969.972178 Eh
Sum of electronic and thermal Energies -969.953361 Eh
Sum of electronic and thermal Enthalpies -969.952417 Eh
Sum of electronic and thermal Free Energies -970.022874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0167 -0.2798 0.4481 2.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2263 -134.2889 -125.0999 2.0163 -0.4806 3.1044

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