GENERAL INFO

Title: 000033553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 6 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: -3753.06064254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5655 4.3607 2.3314 4.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8194 -174.9878 -181.1709 5.1389 14.1514 -3.9758

JOB |

Energies

Energy Value Units
SCF Done: -3753.06049368 Eh
Zero-point correction 0.241546 Eh
Thermal correction to Energy 0.265663 Eh
Thermal correction to Enthalpy 0.266607 Eh
Thermal correction to Gibbs Free Energy 0.181454 Eh
Sum of electronic and zero-point Energies -3752.818948 Eh
Sum of electronic and thermal Energies -3752.794831 Eh
Sum of electronic and thermal Enthalpies -3752.793886 Eh
Sum of electronic and thermal Free Energies -3752.879039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6225 4.3370 -1.8250 4.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7156 -171.6047 -178.6508 -9.2576 15.7763 1.2356

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