GENERAL INFO

Title: 000075643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 6 O 1
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: -3025.21930598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4276 1.8600 -0.3919 2.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7710 -115.9508 -107.4963 -0.5794 0.4776 0.6038

JOB |

Energies

Energy Value Units
SCF Done: -3025.21932287 Eh
Zero-point correction 0.038031 Eh
Thermal correction to Energy 0.050662 Eh
Thermal correction to Enthalpy 0.051606 Eh
Thermal correction to Gibbs Free Energy -0.002852 Eh
Sum of electronic and zero-point Energies -3025.181292 Eh
Sum of electronic and thermal Energies -3025.168661 Eh
Sum of electronic and thermal Enthalpies -3025.167717 Eh
Sum of electronic and thermal Free Energies -3025.222175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4689 1.8135 0.4544 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5475 -116.6755 -107.6228 0.1741 0.4398 -1.1781

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