GENERAL INFO

Title: 000256654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O2
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: -969.002051841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1811 3.9880 1.4280 4.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6234 -121.7108 -122.3550 9.9621 5.7405 -7.2027

JOB |

Energies

Energy Value Units
SCF Done: -969.001977397 Eh
Zero-point correction 0.265898 Eh
Thermal correction to Energy 0.282575 Eh
Thermal correction to Enthalpy 0.283520 Eh
Thermal correction to Gibbs Free Energy 0.221254 Eh
Sum of electronic and zero-point Energies -968.736079 Eh
Sum of electronic and thermal Energies -968.719402 Eh
Sum of electronic and thermal Enthalpies -968.718458 Eh
Sum of electronic and thermal Free Energies -968.780723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 -3.9449 1.3973 4.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0687 -119.5121 -121.7131 8.1908 -5.6063 6.0174

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