GENERAL INFO

Title: 000296734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O2
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: -930.864602625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1965 0.0385 -0.6540 6.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4435 -117.7417 -119.0888 -16.1138 -4.4664 1.5383

JOB |

Energies

Energy Value Units
SCF Done: -930.864632926 Eh
Zero-point correction 0.256807 Eh
Thermal correction to Energy 0.273538 Eh
Thermal correction to Enthalpy 0.274482 Eh
Thermal correction to Gibbs Free Energy 0.209996 Eh
Sum of electronic and zero-point Energies -930.607826 Eh
Sum of electronic and thermal Energies -930.591095 Eh
Sum of electronic and thermal Enthalpies -930.590151 Eh
Sum of electronic and thermal Free Energies -930.654637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1915 -0.0872 0.6978 6.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0496 -116.7564 -119.4678 15.7649 2.7793 1.2801

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