GENERAL INFO

Title: 000245844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152116
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: -1045.46384212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0713 3.9916 -0.2369 5.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4910 -124.4384 -136.1786 -11.4107 16.2338 7.5554

JOB |

Energies

Energy Value Units
SCF Done: -1045.46384672 Eh
Zero-point correction 0.290853 Eh
Thermal correction to Energy 0.310192 Eh
Thermal correction to Enthalpy 0.311136 Eh
Thermal correction to Gibbs Free Energy 0.240693 Eh
Sum of electronic and zero-point Energies -1045.172994 Eh
Sum of electronic and thermal Energies -1045.153655 Eh
Sum of electronic and thermal Enthalpies -1045.152710 Eh
Sum of electronic and thermal Free Energies -1045.223154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0645 3.7458 1.4179 5.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8892 -119.8203 -138.5777 4.0464 19.4357 -2.2860

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