GENERAL INFO

Title: 000222759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl2O4P
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: -2254.43528915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4982 1.2927 0.1590 1.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2486 -133.0933 -177.2264 5.8488 -6.4669 -6.2521

JOB |

Energies

Energy Value Units
SCF Done: -2254.43534853 Eh
Zero-point correction 0.263403 Eh
Thermal correction to Energy 0.286693 Eh
Thermal correction to Enthalpy 0.287637 Eh
Thermal correction to Gibbs Free Energy 0.204634 Eh
Sum of electronic and zero-point Energies -2254.171945 Eh
Sum of electronic and thermal Energies -2254.148655 Eh
Sum of electronic and thermal Enthalpies -2254.147711 Eh
Sum of electronic and thermal Free Energies -2254.230715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5382 1.0980 -0.6085 1.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9462 -133.4080 -178.6510 -7.3733 2.3171 -1.0306

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