GENERAL INFO

Title: 000258562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl4O3P
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: -3063.58887908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0453 -2.3986 -3.6284 5.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2672 -194.7777 -189.8974 -0.3443 0.8281 8.3604

JOB |

Energies

Energy Value Units
SCF Done: -3063.58879839 Eh
Zero-point correction 0.300093 Eh
Thermal correction to Energy 0.327082 Eh
Thermal correction to Enthalpy 0.328026 Eh
Thermal correction to Gibbs Free Energy 0.240991 Eh
Sum of electronic and zero-point Energies -3063.288706 Eh
Sum of electronic and thermal Energies -3063.261716 Eh
Sum of electronic and thermal Enthalpies -3063.260772 Eh
Sum of electronic and thermal Free Energies -3063.347808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6236 0.4627 3.8538 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8973 -195.8109 -182.6709 12.7379 0.5198 -4.3693

Report data Creative Commons License
This HTML file Creative Commons License