GENERAL INFO

Title: 000290429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182626
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: -931.030307809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2338 3.7909 2.0530 4.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8355 -141.3668 -112.1914 5.5018 11.2309 -7.9505

JOB |

Energies

Energy Value Units
SCF Done: -931.030320555 Eh
Zero-point correction 0.258659 Eh
Thermal correction to Energy 0.276028 Eh
Thermal correction to Enthalpy 0.276972 Eh
Thermal correction to Gibbs Free Energy 0.211931 Eh
Sum of electronic and zero-point Energies -930.771662 Eh
Sum of electronic and thermal Energies -930.754292 Eh
Sum of electronic and thermal Enthalpies -930.753348 Eh
Sum of electronic and thermal Free Energies -930.818390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 3.9360 -2.2538 4.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8885 -137.5439 -114.4810 -11.3248 11.8493 8.5377

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