GENERAL INFO

Title: 000257814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl5O2P
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: -3290.82741841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2791 -0.4858 1.1637 1.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5575 -173.6427 -167.6159 -3.2197 0.7806 2.7204

JOB |

Energies

Energy Value Units
SCF Done: -3290.82756248 Eh
Zero-point correction 0.176544 Eh
Thermal correction to Energy 0.198102 Eh
Thermal correction to Enthalpy 0.199046 Eh
Thermal correction to Gibbs Free Energy 0.122518 Eh
Sum of electronic and zero-point Energies -3290.651018 Eh
Sum of electronic and thermal Energies -3290.629461 Eh
Sum of electronic and thermal Enthalpies -3290.628517 Eh
Sum of electronic and thermal Free Energies -3290.705045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 0.3521 1.1328 1.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8441 -159.1589 -166.6098 -13.4690 -0.1378 -3.2323

Report data Creative Commons License
This HTML file Creative Commons License