GENERAL INFO

Title: 000208609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -2828.28092165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5194 3.1392 -0.1533 3.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6363 -150.7901 -132.4672 -4.8903 0.8202 -2.2899

JOB |

Energies

Energy Value Units
SCF Done: -2828.28088051 Eh
Zero-point correction 0.146171 Eh
Thermal correction to Energy 0.166437 Eh
Thermal correction to Enthalpy 0.167381 Eh
Thermal correction to Gibbs Free Energy 0.094296 Eh
Sum of electronic and zero-point Energies -2828.134709 Eh
Sum of electronic and thermal Energies -2828.114444 Eh
Sum of electronic and thermal Enthalpies -2828.113500 Eh
Sum of electronic and thermal Free Energies -2828.186585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9468 0.2851 -3.3480 3.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0432 -133.6047 -149.9570 0.8414 0.9250 5.1397

Report data Creative Commons License
This HTML file Creative Commons License