GENERAL INFO

Title: 000022235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 3 O 5 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: -2331.08143279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4708 2.2299 -1.9532 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3841 -115.4948 -120.8443 2.1173 -6.1659 7.0474

JOB |

Energies

Energy Value Units
SCF Done: -2331.08144023 Eh
Zero-point correction 0.163148 Eh
Thermal correction to Energy 0.183285 Eh
Thermal correction to Enthalpy 0.184229 Eh
Thermal correction to Gibbs Free Energy 0.111483 Eh
Sum of electronic and zero-point Energies -2330.918292 Eh
Sum of electronic and thermal Energies -2330.898155 Eh
Sum of electronic and thermal Enthalpies -2330.897211 Eh
Sum of electronic and thermal Free Energies -2330.969958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5454 4.0175 0.2430 5.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9349 -118.9857 -112.9200 -0.1824 -4.6858 7.6443

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