GENERAL INFO

Title: 000188119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -2716.55635439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2323 1.3337 1.3484 1.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3173 -132.0205 -127.8650 4.2297 5.1429 -9.0965

JOB |

Energies

Energy Value Units
SCF Done: -2716.55628847 Eh
Zero-point correction 0.176495 Eh
Thermal correction to Energy 0.195682 Eh
Thermal correction to Enthalpy 0.196626 Eh
Thermal correction to Gibbs Free Energy 0.124185 Eh
Sum of electronic and zero-point Energies -2716.379794 Eh
Sum of electronic and thermal Energies -2716.360606 Eh
Sum of electronic and thermal Enthalpies -2716.359662 Eh
Sum of electronic and thermal Free Energies -2716.432103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 1.5075 -1.1201 1.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2354 -133.8138 -125.3639 -5.4789 5.1008 7.7577

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