GENERAL INFO

Title: 000005853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 3 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: -2178.61836196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9137 0.6723 3.1895 3.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9504 -91.6433 -107.1498 2.7535 -7.3404 -3.8381

JOB |

Energies

Energy Value Units
SCF Done: -2178.61835345 Eh
Zero-point correction 0.127019 Eh
Thermal correction to Energy 0.143415 Eh
Thermal correction to Enthalpy 0.144359 Eh
Thermal correction to Gibbs Free Energy 0.080793 Eh
Sum of electronic and zero-point Energies -2178.491334 Eh
Sum of electronic and thermal Energies -2178.474938 Eh
Sum of electronic and thermal Enthalpies -2178.473994 Eh
Sum of electronic and thermal Free Energies -2178.537560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1036 -0.9327 -2.9988 3.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3667 -92.1829 -106.6325 -1.8161 8.1713 -4.5517

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