GENERAL INFO

Title: 000220746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl5NO4
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: -3039.19658247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 -1.2656 -1.0738 1.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5935 -156.7893 -157.0634 10.5122 -5.1038 -6.9981

JOB |

Energies

Energy Value Units
SCF Done: -3039.19662159 Eh
Zero-point correction 0.148715 Eh
Thermal correction to Energy 0.169064 Eh
Thermal correction to Enthalpy 0.170009 Eh
Thermal correction to Gibbs Free Energy 0.094594 Eh
Sum of electronic and zero-point Energies -3039.047906 Eh
Sum of electronic and thermal Energies -3039.027557 Eh
Sum of electronic and thermal Enthalpies -3039.026613 Eh
Sum of electronic and thermal Free Energies -3039.102028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4164 -1.6135 -0.1177 1.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6634 -165.4444 -149.0489 2.7451 -10.8276 -1.0568

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