GENERAL INFO

Title: 000216939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl3O4P
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: -2486.66067769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4730 3.7797 1.5522 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2693 -143.4405 -142.6278 9.3959 14.1954 -6.5747

JOB |

Energies

Energy Value Units
SCF Done: -2486.66065875 Eh
Zero-point correction 0.239533 Eh
Thermal correction to Energy 0.261996 Eh
Thermal correction to Enthalpy 0.262940 Eh
Thermal correction to Gibbs Free Energy 0.184522 Eh
Sum of electronic and zero-point Energies -2486.421126 Eh
Sum of electronic and thermal Energies -2486.398663 Eh
Sum of electronic and thermal Enthalpies -2486.397719 Eh
Sum of electronic and thermal Free Energies -2486.476137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0162 -0.9767 3.7217 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7936 -136.3955 -149.6922 -9.4629 13.6482 5.6315

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