GENERAL INFO

Title: 000270848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Cl5O3P
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: -3061.49705658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6716 -0.7844 1.1605 3.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2684 -132.3941 -130.4368 -4.8318 4.5124 3.0901

JOB |

Energies

Energy Value Units
SCF Done: -3061.49693464 Eh
Zero-point correction 0.134150 Eh
Thermal correction to Energy 0.152555 Eh
Thermal correction to Enthalpy 0.153499 Eh
Thermal correction to Gibbs Free Energy 0.082522 Eh
Sum of electronic and zero-point Energies -3061.362785 Eh
Sum of electronic and thermal Energies -3061.344380 Eh
Sum of electronic and thermal Enthalpies -3061.343435 Eh
Sum of electronic and thermal Free Energies -3061.414413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1617 3.1506 0.9196 3.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2357 -108.5628 -129.4308 -2.4408 3.5771 -2.7423

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