GENERAL INFO

Title: 000240336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClO4P
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: -1370.50150616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5589 1.9473 0.6266 6.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5503 -93.3221 -92.0224 3.2456 -1.2890 -0.5470

JOB |

Energies

Energy Value Units
SCF Done: -1370.50157403 Eh
Zero-point correction 0.100240 Eh
Thermal correction to Energy 0.111766 Eh
Thermal correction to Enthalpy 0.112711 Eh
Thermal correction to Gibbs Free Energy 0.061687 Eh
Sum of electronic and zero-point Energies -1370.401334 Eh
Sum of electronic and thermal Energies -1370.389808 Eh
Sum of electronic and thermal Enthalpies -1370.388863 Eh
Sum of electronic and thermal Free Energies -1370.439887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2560 -2.6915 0.9028 6.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5615 -93.1361 -92.3807 4.2570 1.7582 0.7396

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