GENERAL INFO

Title: 000103572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -2906.77632951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6045 -1.5911 2.9087 3.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1131 -146.7667 -160.9100 -8.2636 3.7584 -1.2847

JOB |

Energies

Energy Value Units
SCF Done: -2906.77617767 Eh
Zero-point correction 0.201916 Eh
Thermal correction to Energy 0.225353 Eh
Thermal correction to Enthalpy 0.226298 Eh
Thermal correction to Gibbs Free Energy 0.144888 Eh
Sum of electronic and zero-point Energies -2906.574262 Eh
Sum of electronic and thermal Energies -2906.550824 Eh
Sum of electronic and thermal Enthalpies -2906.549880 Eh
Sum of electronic and thermal Free Energies -2906.631290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8341 2.7228 2.3369 3.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7664 -141.6598 -160.6283 -9.1735 -2.0447 -2.4572

Report data Creative Commons License
This HTML file Creative Commons License