GENERAL INFO

Title: 000274941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl4NO2
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: -2621.11533213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 1.7638 0.1069 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8005 -161.1187 -153.9538 9.2385 0.6839 1.6016

JOB |

Energies

Energy Value Units
SCF Done: -2621.11534166 Eh
Zero-point correction 0.204430 Eh
Thermal correction to Energy 0.224630 Eh
Thermal correction to Enthalpy 0.225574 Eh
Thermal correction to Gibbs Free Energy 0.152242 Eh
Sum of electronic and zero-point Energies -2620.910911 Eh
Sum of electronic and thermal Energies -2620.890712 Eh
Sum of electronic and thermal Enthalpies -2620.889768 Eh
Sum of electronic and thermal Free Energies -2620.963099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2232 -1.5632 -0.1565 1.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6483 -158.8133 -154.0221 -7.2945 -1.1575 1.3325

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