GENERAL INFO

Title: 000262432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168458
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: -1122.42001766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1106 6.8251 -1.6460 8.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2214 -135.9679 -150.8466 18.8380 -6.2418 -6.0777

JOB |

Energies

Energy Value Units
SCF Done: -1122.42007153 Eh
Zero-point correction 0.309623 Eh
Thermal correction to Energy 0.330231 Eh
Thermal correction to Enthalpy 0.331175 Eh
Thermal correction to Gibbs Free Energy 0.257393 Eh
Sum of electronic and zero-point Energies -1122.110448 Eh
Sum of electronic and thermal Energies -1122.089841 Eh
Sum of electronic and thermal Enthalpies -1122.088897 Eh
Sum of electronic and thermal Free Energies -1122.162679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6024 -6.6336 0.0844 8.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6538 -131.1179 -152.3562 16.8670 0.9489 4.8061

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