GENERAL INFO

Title: 000218039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrCl2N3O2
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: -1824.42430376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 1.2497 3.7653 4.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6705 -150.9900 -163.8827 0.3845 -0.4702 -1.4435

JOB |

Energies

Energy Value Units
SCF Done: -1824.42427168 Eh
Zero-point correction 0.222020 Eh
Thermal correction to Energy 0.242717 Eh
Thermal correction to Enthalpy 0.243661 Eh
Thermal correction to Gibbs Free Energy 0.167285 Eh
Sum of electronic and zero-point Energies -1824.202252 Eh
Sum of electronic and thermal Energies -1824.181555 Eh
Sum of electronic and thermal Enthalpies -1824.180610 Eh
Sum of electronic and thermal Free Energies -1824.256987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4711 3.9451 -1.2416 4.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6032 -161.9036 -153.7168 -1.6384 0.9437 5.2523

Report data Creative Commons License
This HTML file Creative Commons License