GENERAL INFO

Title: 000019205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 4 N 3
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: -2618.21548508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3960 3.5011 -0.1221 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9527 -155.8636 -163.6829 -11.9830 0.6267 -1.2604

JOB |

Energies

Energy Value Units
SCF Done: -2618.21549473 Eh
Zero-point correction 0.210442 Eh
Thermal correction to Energy 0.229706 Eh
Thermal correction to Enthalpy 0.230650 Eh
Thermal correction to Gibbs Free Energy 0.160203 Eh
Sum of electronic and zero-point Energies -2618.005052 Eh
Sum of electronic and thermal Energies -2617.985789 Eh
Sum of electronic and thermal Enthalpies -2617.984845 Eh
Sum of electronic and thermal Free Energies -2618.055291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4507 3.7406 -0.1600 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2025 -145.3047 -163.8702 11.9399 -0.3624 0.8068

Report data Creative Commons License
This HTML file Creative Commons License