GENERAL INFO

Title: 000287014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl6O2
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: -3255.01680245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0774 0.1761 -0.6051 1.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4008 -124.8822 -141.9755 3.7684 -4.2282 -4.1367

JOB |

Energies

Energy Value Units
SCF Done: -3255.01684037 Eh
Zero-point correction 0.109199 Eh
Thermal correction to Energy 0.126898 Eh
Thermal correction to Enthalpy 0.127842 Eh
Thermal correction to Gibbs Free Energy 0.060043 Eh
Sum of electronic and zero-point Energies -3254.907642 Eh
Sum of electronic and thermal Energies -3254.889943 Eh
Sum of electronic and thermal Enthalpies -3254.888999 Eh
Sum of electronic and thermal Free Energies -3254.956797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1085 0.0897 -0.5669 1.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1709 -123.7472 -142.4575 0.0334 -3.3783 -3.2663

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