GENERAL INFO

Title: 000063273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 O 2
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: -931.018875845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8953 -0.9437 0.4355 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0446 -123.2035 -125.4424 -13.2746 11.2007 4.5638

JOB |

Energies

Energy Value Units
SCF Done: -931.018878828 Eh
Zero-point correction 0.257717 Eh
Thermal correction to Energy 0.274992 Eh
Thermal correction to Enthalpy 0.275936 Eh
Thermal correction to Gibbs Free Energy 0.210685 Eh
Sum of electronic and zero-point Energies -930.761162 Eh
Sum of electronic and thermal Energies -930.743887 Eh
Sum of electronic and thermal Enthalpies -930.742942 Eh
Sum of electronic and thermal Free Energies -930.808194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9030 -0.9807 -0.2680 3.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4242 -124.4370 -123.8499 15.0107 8.8583 -4.5952

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