GENERAL INFO

Title: 000224469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl5NO2
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: -2814.05383514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0895 -3.6805 -1.7064 5.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9783 -131.3288 -125.6486 9.5215 2.0808 -0.8382

JOB |

Energies

Energy Value Units
SCF Done: -2814.05376922 Eh
Zero-point correction 0.153272 Eh
Thermal correction to Energy 0.170168 Eh
Thermal correction to Enthalpy 0.171113 Eh
Thermal correction to Gibbs Free Energy 0.107089 Eh
Sum of electronic and zero-point Energies -2813.900497 Eh
Sum of electronic and thermal Energies -2813.883601 Eh
Sum of electronic and thermal Enthalpies -2813.882657 Eh
Sum of electronic and thermal Free Energies -2813.946681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0016 3.4725 2.2217 5.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0565 -129.2071 -125.8432 -10.8914 -2.6799 -0.3919

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