GENERAL INFO

Title: 000234613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl2N4
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: -1792.77052073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4811 -3.6654 -1.4493 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1584 -124.1737 -150.4772 -4.6737 -1.3308 4.6505

JOB |

Energies

Energy Value Units
SCF Done: -1792.77048106 Eh
Zero-point correction 0.251548 Eh
Thermal correction to Energy 0.271069 Eh
Thermal correction to Enthalpy 0.272013 Eh
Thermal correction to Gibbs Free Energy 0.200664 Eh
Sum of electronic and zero-point Energies -1792.518933 Eh
Sum of electronic and thermal Energies -1792.499413 Eh
Sum of electronic and thermal Enthalpies -1792.498468 Eh
Sum of electronic and thermal Free Energies -1792.569817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.7508 1.3034 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7940 -121.2360 -150.6292 0.0100 0.0267 4.2514

Report data Creative Commons License
This HTML file Creative Commons License