GENERAL INFO

Title: 000003039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 2 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: -1718.02974403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4951 -1.7468 -2.6663 3.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8558 -80.0226 -86.2734 -6.5101 -7.4529 -6.7390

JOB |

Energies

Energy Value Units
SCF Done: -1718.02977473 Eh
Zero-point correction 0.114139 Eh
Thermal correction to Energy 0.128934 Eh
Thermal correction to Enthalpy 0.129878 Eh
Thermal correction to Gibbs Free Energy 0.068888 Eh
Sum of electronic and zero-point Energies -1717.915636 Eh
Sum of electronic and thermal Energies -1717.900841 Eh
Sum of electronic and thermal Enthalpies -1717.899897 Eh
Sum of electronic and thermal Free Energies -1717.960887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4922 1.7949 2.6365 3.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7137 -82.2002 -84.0982 -6.3194 -9.0826 -7.6352

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