GENERAL INFO

Title: 000255014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl5NO
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: -2736.53131249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2055 1.5601 3.3047 4.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7142 -122.6809 -122.5499 -4.4151 -9.1577 -1.1823

JOB |

Energies

Energy Value Units
SCF Done: -2736.53128102 Eh
Zero-point correction 0.103663 Eh
Thermal correction to Energy 0.119441 Eh
Thermal correction to Enthalpy 0.120385 Eh
Thermal correction to Gibbs Free Energy 0.058234 Eh
Sum of electronic and zero-point Energies -2736.427618 Eh
Sum of electronic and thermal Energies -2736.411840 Eh
Sum of electronic and thermal Enthalpies -2736.410896 Eh
Sum of electronic and thermal Free Energies -2736.473047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1841 2.1749 -2.9529 4.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3080 -121.1270 -123.9686 7.6807 -8.7896 0.5318

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