GENERAL INFO

Title: 000216937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl4O4P
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: -2867.51487426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8177 -1.1954 0.3828 1.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9933 -151.8354 -141.7834 -0.9166 10.3522 9.4202

JOB |

Energies

Energy Value Units
SCF Done: -2867.51475186 Eh
Zero-point correction 0.173719 Eh
Thermal correction to Energy 0.195052 Eh
Thermal correction to Enthalpy 0.195996 Eh
Thermal correction to Gibbs Free Energy 0.120523 Eh
Sum of electronic and zero-point Energies -2867.341033 Eh
Sum of electronic and thermal Energies -2867.319700 Eh
Sum of electronic and thermal Enthalpies -2867.318756 Eh
Sum of electronic and thermal Free Energies -2867.394229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6528 0.3317 1.3062 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3729 -133.8088 -152.7799 4.2304 -9.3253 -8.2656

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