GENERAL INFO

Title: 000026573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 O 2 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: -1721.19720422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 -0.3069 -3.6058 3.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2279 -102.7998 -97.1968 -3.9518 -6.2649 0.8367

JOB |

Energies

Energy Value Units
SCF Done: -1721.19716244 Eh
Zero-point correction 0.153681 Eh
Thermal correction to Energy 0.167088 Eh
Thermal correction to Enthalpy 0.168032 Eh
Thermal correction to Gibbs Free Energy 0.108633 Eh
Sum of electronic and zero-point Energies -1721.043481 Eh
Sum of electronic and thermal Energies -1721.030075 Eh
Sum of electronic and thermal Enthalpies -1721.029131 Eh
Sum of electronic and thermal Free Energies -1721.088530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3449 -1.9005 -3.1509 3.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4911 -101.5566 -98.4964 -2.8214 5.2710 1.1959

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