GENERAL INFO

Title: 000262433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N3O2
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: -1122.42073966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1279 -1.2961 1.5197 2.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9925 -150.5859 -148.0002 -14.3741 11.9943 -5.6613

JOB |

Energies

Energy Value Units
SCF Done: -1122.42071441 Eh
Zero-point correction 0.309575 Eh
Thermal correction to Energy 0.329970 Eh
Thermal correction to Enthalpy 0.330915 Eh
Thermal correction to Gibbs Free Energy 0.257789 Eh
Sum of electronic and zero-point Energies -1122.111140 Eh
Sum of electronic and thermal Energies -1122.090744 Eh
Sum of electronic and thermal Enthalpies -1122.089800 Eh
Sum of electronic and thermal Free Energies -1122.162925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3147 -1.6829 -0.8370 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3270 -140.2376 -153.5184 20.0184 2.9854 4.0630

Report data Creative Commons License
This HTML file Creative Commons License