GENERAL INFO

Title: 000259389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O3
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: -988.868138519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6094 2.1417 1.5192 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2772 -112.9003 -134.5550 3.2005 -0.2525 9.4515

JOB |

Energies

Energy Value Units
SCF Done: -988.868086218 Eh
Zero-point correction 0.249526 Eh
Thermal correction to Energy 0.266796 Eh
Thermal correction to Enthalpy 0.267740 Eh
Thermal correction to Gibbs Free Energy 0.202826 Eh
Sum of electronic and zero-point Energies -988.618560 Eh
Sum of electronic and thermal Energies -988.601290 Eh
Sum of electronic and thermal Enthalpies -988.600346 Eh
Sum of electronic and thermal Free Energies -988.665260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2285 0.2325 0.8664 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7044 -115.3062 -134.9284 -7.5204 4.2242 -8.4619

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