GENERAL INFO

Title: 000299642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Cl5N2O
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: -2829.81862501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1764 -4.8068 -1.7429 5.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5528 -131.4462 -130.6776 -5.5340 -0.9505 5.3776

JOB |

Energies

Energy Value Units
SCF Done: -2829.81869481 Eh
Zero-point correction 0.125670 Eh
Thermal correction to Energy 0.142807 Eh
Thermal correction to Enthalpy 0.143752 Eh
Thermal correction to Gibbs Free Energy 0.078320 Eh
Sum of electronic and zero-point Energies -2829.693025 Eh
Sum of electronic and thermal Energies -2829.675887 Eh
Sum of electronic and thermal Enthalpies -2829.674943 Eh
Sum of electronic and thermal Free Energies -2829.740375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6320 4.8418 1.5257 5.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6029 -128.4182 -131.2045 5.0978 0.2773 5.6142

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