GENERAL INFO

Title: 000291929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O3
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: -1045.30733297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1672 -1.3910 0.5810 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6809 -133.5136 -140.3851 -1.4010 25.4737 -1.8148

JOB |

Energies

Energy Value Units
SCF Done: -1045.30731457 Eh
Zero-point correction 0.288646 Eh
Thermal correction to Energy 0.307663 Eh
Thermal correction to Enthalpy 0.308608 Eh
Thermal correction to Gibbs Free Energy 0.237963 Eh
Sum of electronic and zero-point Energies -1045.018668 Eh
Sum of electronic and thermal Energies -1044.999651 Eh
Sum of electronic and thermal Enthalpies -1044.998707 Eh
Sum of electronic and thermal Free Energies -1045.069352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0301 -0.0707 -1.7660 3.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0920 -138.6325 -134.8927 -24.8098 -6.9880 -1.7466

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