GENERAL INFO

Title: 000107199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 4 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: -2716.52196976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9221 -0.4169 4.4654 5.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6106 -112.7648 -133.4528 -2.0147 -9.0794 2.8494

JOB |

Energies

Energy Value Units
SCF Done: -2716.52206298 Eh
Zero-point correction 0.173643 Eh
Thermal correction to Energy 0.193755 Eh
Thermal correction to Enthalpy 0.194700 Eh
Thermal correction to Gibbs Free Energy 0.120980 Eh
Sum of electronic and zero-point Energies -2716.348420 Eh
Sum of electronic and thermal Energies -2716.328308 Eh
Sum of electronic and thermal Enthalpies -2716.327363 Eh
Sum of electronic and thermal Free Energies -2716.401083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9704 0.1844 -4.9724 5.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0823 -112.6250 -130.3055 -0.3015 11.3327 4.4605

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