GENERAL INFO

Title: 000093487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 6 O 3 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: -3825.33604834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0329 -3.5602 1.1657 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3530 -170.6699 -185.1802 6.2179 3.3773 7.9764

JOB |

Energies

Energy Value Units
SCF Done: -3825.33590627 Eh
Zero-point correction 0.169159 Eh
Thermal correction to Energy 0.193474 Eh
Thermal correction to Enthalpy 0.194418 Eh
Thermal correction to Gibbs Free Energy 0.108408 Eh
Sum of electronic and zero-point Energies -3825.166747 Eh
Sum of electronic and thermal Energies -3825.142433 Eh
Sum of electronic and thermal Enthalpies -3825.141488 Eh
Sum of electronic and thermal Free Energies -3825.227498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2276 4.2544 0.0781 4.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5334 -173.6999 -178.5891 -0.0842 -0.2357 12.2917

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