GENERAL INFO

Title: 000231098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140355
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: -1045.35373465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1422 -2.9851 -1.7953 6.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2374 -112.9868 -127.3762 -26.4248 6.6869 -18.4483

JOB |

Energies

Energy Value Units
SCF Done: -1045.35372650 Eh
Zero-point correction 0.288575 Eh
Thermal correction to Energy 0.308655 Eh
Thermal correction to Enthalpy 0.309600 Eh
Thermal correction to Gibbs Free Energy 0.238783 Eh
Sum of electronic and zero-point Energies -1045.065152 Eh
Sum of electronic and thermal Energies -1045.045071 Eh
Sum of electronic and thermal Enthalpies -1045.044127 Eh
Sum of electronic and thermal Free Energies -1045.114943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6345 -5.4823 -1.2570 6.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0918 -148.6768 -131.3940 -21.1666 12.3628 -7.1595

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