GENERAL INFO

Title: 000028222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 I 1 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: -1120.41302342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4656 -1.7369 6.0877 6.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4515 -81.2083 -86.0803 -2.8152 -1.8807 7.1371

JOB |

Energies

Energy Value Units
SCF Done: -1120.41307204 Eh
Zero-point correction 0.128856 Eh
Thermal correction to Energy 0.141660 Eh
Thermal correction to Enthalpy 0.142604 Eh
Thermal correction to Gibbs Free Energy 0.085273 Eh
Sum of electronic and zero-point Energies -1120.284216 Eh
Sum of electronic and thermal Energies -1120.271412 Eh
Sum of electronic and thermal Enthalpies -1120.270468 Eh
Sum of electronic and thermal Free Energies -1120.327800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 1.4117 -6.1887 6.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5350 -79.0652 -88.4507 -0.4036 5.6922 6.7960

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