GENERAL INFO

Title: 000234886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Cl5O3
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: -2870.76776149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9861 -0.0004 -0.2002 2.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6090 -130.5415 -136.4254 0.0024 4.5497 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2870.76776148 Eh
Zero-point correction 0.122830 Eh
Thermal correction to Energy 0.140949 Eh
Thermal correction to Enthalpy 0.141893 Eh
Thermal correction to Gibbs Free Energy 0.072773 Eh
Sum of electronic and zero-point Energies -2870.644931 Eh
Sum of electronic and thermal Energies -2870.626813 Eh
Sum of electronic and thermal Enthalpies -2870.625869 Eh
Sum of electronic and thermal Free Energies -2870.694988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9860 -0.0002 0.2002 2.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8139 -130.5415 -136.4296 -0.0015 4.6121 0.0006

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