GENERAL INFO

Title: 000206385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12ClN3O2
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: -1542.54288297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3597 2.8463 -0.7196 5.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6702 -138.7778 -156.6907 25.7999 0.7399 0.0747

JOB |

Energies

Energy Value Units
SCF Done: -1542.54287883 Eh
Zero-point correction 0.271123 Eh
Thermal correction to Energy 0.291528 Eh
Thermal correction to Enthalpy 0.292472 Eh
Thermal correction to Gibbs Free Energy 0.219623 Eh
Sum of electronic and zero-point Energies -1542.271756 Eh
Sum of electronic and thermal Energies -1542.251351 Eh
Sum of electronic and thermal Enthalpies -1542.250407 Eh
Sum of electronic and thermal Free Energies -1542.323255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6936 -2.3539 0.2436 5.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0822 -133.5976 -156.9982 -21.9278 -3.8311 -1.1686

Report data Creative Commons License
This HTML file Creative Commons License