GENERAL INFO

Title: 000190251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 5 N 2 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: -3363.52610084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0343 -0.0603 1.2046 1.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5194 -163.1951 -158.6455 -16.9194 13.1597 8.3900

JOB |

Energies

Energy Value Units
SCF Done: -3363.52602915 Eh
Zero-point correction 0.215569 Eh
Thermal correction to Energy 0.240512 Eh
Thermal correction to Enthalpy 0.241456 Eh
Thermal correction to Gibbs Free Energy 0.156951 Eh
Sum of electronic and zero-point Energies -3363.310460 Eh
Sum of electronic and thermal Energies -3363.285517 Eh
Sum of electronic and thermal Enthalpies -3363.284573 Eh
Sum of electronic and thermal Free Energies -3363.369078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8832 -1.0235 -0.8377 1.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0265 -158.6141 -153.3840 14.0274 6.8981 -2.8291

Report data Creative Commons License
This HTML file Creative Commons License