GENERAL INFO

Title: 000077202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 2 O 4 P 2
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: -2097.95430683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -5.0964 0.0090 5.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7702 -107.8845 -109.6170 -0.0197 -4.9492 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -2097.95424542 Eh
Zero-point correction 0.138856 Eh
Thermal correction to Energy 0.152902 Eh
Thermal correction to Enthalpy 0.153846 Eh
Thermal correction to Gibbs Free Energy 0.096923 Eh
Sum of electronic and zero-point Energies -2097.815389 Eh
Sum of electronic and thermal Energies -2097.801343 Eh
Sum of electronic and thermal Enthalpies -2097.800399 Eh
Sum of electronic and thermal Free Energies -2097.857322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 -5.0959 0.0034 5.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2182 -104.9955 -110.1754 -0.0079 -4.9814 -0.0162

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