GENERAL INFO

Title: 000079191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 6 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: -3937.82365218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 2.6440 0.0056 2.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7203 -176.0270 -155.8577 0.0073 -1.9841 -0.0305

JOB |

Energies

Energy Value Units
SCF Done: -3937.82362634 Eh
Zero-point correction 0.142396 Eh
Thermal correction to Energy 0.165118 Eh
Thermal correction to Enthalpy 0.166062 Eh
Thermal correction to Gibbs Free Energy 0.081707 Eh
Sum of electronic and zero-point Energies -3937.681230 Eh
Sum of electronic and thermal Energies -3937.658509 Eh
Sum of electronic and thermal Enthalpies -3937.657564 Eh
Sum of electronic and thermal Free Energies -3937.741919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 2.6441 -0.0063 2.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5420 -175.6995 -156.0366 0.0109 -2.6302 0.0229

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