GENERAL INFO

Title: 000188492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 2 O 5 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: -2253.43756672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2329 -1.0890 -2.0719 3.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7471 -154.5203 -155.9964 5.3212 -5.7135 0.3912

JOB |

Energies

Energy Value Units
SCF Done: -2253.43748439 Eh
Zero-point correction 0.253250 Eh
Thermal correction to Energy 0.276824 Eh
Thermal correction to Enthalpy 0.277768 Eh
Thermal correction to Gibbs Free Energy 0.195096 Eh
Sum of electronic and zero-point Energies -2253.184234 Eh
Sum of electronic and thermal Energies -2253.160660 Eh
Sum of electronic and thermal Enthalpies -2253.159716 Eh
Sum of electronic and thermal Free Energies -2253.242388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9497 2.2784 1.2130 3.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6466 -152.4313 -158.1266 3.0287 2.0626 2.2470

Report data Creative Commons License
This HTML file Creative Commons License