GENERAL INFO

Title: 000246278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11Cl4O5P
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: -3248.31907096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2838 0.4752 -0.5016 1.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3896 -184.0323 -189.4251 -2.5477 4.3439 -1.5099

JOB |

Energies

Energy Value Units
SCF Done: -3248.31912203 Eh
Zero-point correction 0.247755 Eh
Thermal correction to Energy 0.274902 Eh
Thermal correction to Enthalpy 0.275847 Eh
Thermal correction to Gibbs Free Energy 0.184032 Eh
Sum of electronic and zero-point Energies -3248.071367 Eh
Sum of electronic and thermal Energies -3248.044220 Eh
Sum of electronic and thermal Enthalpies -3248.043275 Eh
Sum of electronic and thermal Free Energies -3248.135090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3813 0.0010 0.4745 1.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5513 -179.8982 -189.8374 6.1399 -2.5424 -1.9296

Report data Creative Commons License
This HTML file Creative Commons License