GENERAL INFO

Title: 000087223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 7 O 3 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: -3941.00404137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 1.2549 0.8405 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6615 -153.6342 -143.9992 -0.2488 7.0166 -4.4524

JOB |

Energies

Energy Value Units
SCF Done: -3941.00404851 Eh
Zero-point correction 0.086705 Eh
Thermal correction to Energy 0.106019 Eh
Thermal correction to Enthalpy 0.106963 Eh
Thermal correction to Gibbs Free Energy 0.032688 Eh
Sum of electronic and zero-point Energies -3940.917343 Eh
Sum of electronic and thermal Energies -3940.898030 Eh
Sum of electronic and thermal Enthalpies -3940.897085 Eh
Sum of electronic and thermal Free Energies -3940.971361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 -1.1475 0.9821 1.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2118 -152.9771 -145.7785 -1.0308 -7.0481 5.5872

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