GENERAL INFO

Title: 000135685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68764
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: -930.980436644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0493 -0.3383 0.4214 0.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5917 -116.1099 -125.1795 2.0260 2.1031 -9.3345

JOB |

Energies

Energy Value Units
SCF Done: -930.980505043 Eh
Zero-point correction 0.258820 Eh
Thermal correction to Energy 0.275571 Eh
Thermal correction to Enthalpy 0.276515 Eh
Thermal correction to Gibbs Free Energy 0.213655 Eh
Sum of electronic and zero-point Energies -930.721685 Eh
Sum of electronic and thermal Energies -930.704934 Eh
Sum of electronic and thermal Enthalpies -930.703990 Eh
Sum of electronic and thermal Free Energies -930.766850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0390 0.3764 0.3893 0.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5117 -114.8041 -126.3847 -1.4437 2.2597 8.6409

Report data Creative Commons License
This HTML file Creative Commons License