GENERAL INFO

Title: 000278818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClN3O2
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: -1273.76469338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4190 0.6134 0.1987 0.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5248 -125.9299 -119.7056 2.0894 -1.5219 2.1935

JOB |

Energies

Energy Value Units
SCF Done: -1273.76467847 Eh
Zero-point correction 0.187057 Eh
Thermal correction to Energy 0.201717 Eh
Thermal correction to Enthalpy 0.202661 Eh
Thermal correction to Gibbs Free Energy 0.143677 Eh
Sum of electronic and zero-point Energies -1273.577622 Eh
Sum of electronic and thermal Energies -1273.562962 Eh
Sum of electronic and thermal Enthalpies -1273.562018 Eh
Sum of electronic and thermal Free Energies -1273.621001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4092 -0.4421 -0.4777 0.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0917 -126.4511 -119.5746 -0.1951 -0.7192 -1.9342

Report data Creative Commons License
This HTML file Creative Commons License