GENERAL INFO

Title: 000165300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 4 O 4 P 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: -2715.30018902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2991 0.7041 -0.7846 4.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9305 -115.7386 -133.6878 1.6928 2.0822 9.7820

JOB |

Energies

Energy Value Units
SCF Done: -2715.30022596 Eh
Zero-point correction 0.152925 Eh
Thermal correction to Energy 0.172008 Eh
Thermal correction to Enthalpy 0.172952 Eh
Thermal correction to Gibbs Free Energy 0.097641 Eh
Sum of electronic and zero-point Energies -2715.147301 Eh
Sum of electronic and thermal Energies -2715.128218 Eh
Sum of electronic and thermal Enthalpies -2715.127274 Eh
Sum of electronic and thermal Free Energies -2715.202585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0959 -1.5160 -0.7237 4.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5141 -113.7106 -135.5164 0.4885 -1.3473 -8.6816

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